REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3isl_1_A DATA FIRST_RESID 7 DATA SEQUENCE RELCTPLRTI MTPGPVEVDP RVLRVMSTPV VGQFDPAFTG IMNETMEMLR DATA SEQUENCE ELFQTKNRWA YPIDGTSRAG IEAVLASVIE PEDDVLIPIY GRFGYLLTEI DATA SEQUENCE AERYGANVHM LECEWGTVFD PEDIIREIKK VKPKIVAMVH GETSTGRIHP DATA SEQUENCE LKAIGEACRT EDALFIVDAV ATIGGCEVKV DEWKIDAAIG GTQKCLSVPS DATA SEQUENCE GMAPITYNER VADVIAARXX XXXXXXXXXX XXXXXXNRPI TSNYFDLSQL DATA SEQUENCE EDYWSERRLN HHTEATTMLY ALREGVRLVL EEGLETRFER HRHHEAALAA DATA SEQUENCE GIKAMGLRLF GDDSCKMPVV TCVEIPGGID GESVRDMLLA QFGIEIASSF DATA SEQUENCE GPLAGKIWRI GTMGYSCRKE NVLFVLAGLE AVLLRHNAGI EAGKALQAAL DATA SEQUENCE DVYEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.306 176.300 0.009 0.000 0.893 7 R CA 0.000 56.105 56.100 0.008 0.000 0.921 7 R CB 0.000 30.304 30.300 0.007 0.000 0.687 8 E N 1.580 121.786 120.200 0.009 0.000 2.459 8 E HA -0.061 4.331 4.350 0.071 0.000 0.264 8 E C -0.261 176.347 176.600 0.012 0.000 1.055 8 E CA -0.221 56.185 56.400 0.011 0.000 0.957 8 E CB 0.724 30.430 29.700 0.011 0.000 0.952 8 E HN 0.034 nan 8.360 nan 0.000 0.448 9 L N 2.386 123.617 121.223 0.014 0.000 2.525 9 L HA 0.054 4.437 4.340 0.071 0.000 0.278 9 L C -0.772 176.108 176.870 0.016 0.000 1.218 9 L CA 0.426 55.276 54.840 0.016 0.000 0.878 9 L CB 0.611 42.681 42.059 0.018 0.000 1.127 9 L HN 0.774 nan 8.230 nan 0.000 0.492 10 C N 4.412 123.723 119.300 0.018 0.000 2.481 10 C HA 0.762 5.265 4.460 0.071 0.000 0.324 10 C C -0.291 174.712 174.990 0.022 0.000 1.170 10 C CA -0.210 58.819 59.018 0.018 0.000 1.361 10 C CB 0.935 28.684 27.740 0.016 0.000 1.977 10 C HN 0.948 nan 8.230 nan 0.000 0.459 11 T N 6.595 121.163 114.554 0.024 0.000 2.933 11 T HA 0.676 5.069 4.350 0.071 0.000 0.305 11 T C -2.581 172.138 174.700 0.032 0.000 1.092 11 T CA -0.339 61.778 62.100 0.029 0.000 1.008 11 T CB 1.644 70.529 68.868 0.030 0.000 1.102 11 T HN 0.821 nan 8.240 nan 0.000 0.469 12 P HA 0.388 nan 4.420 nan 0.000 0.274 12 P C -0.945 176.385 177.300 0.050 0.000 1.237 12 P CA -0.524 62.602 63.100 0.042 0.000 0.793 12 P CB 0.667 32.394 31.700 0.046 0.000 0.977 13 L N 2.475 123.732 121.223 0.057 0.000 2.261 13 L HA 0.303 4.686 4.340 0.071 0.000 0.289 13 L C 1.019 177.943 176.870 0.090 0.000 1.059 13 L CA -0.689 54.191 54.840 0.067 0.000 0.816 13 L CB 0.382 42.479 42.059 0.063 0.000 1.191 13 L HN 0.230 nan 8.230 nan 0.000 0.431 14 R N 1.651 122.204 120.500 0.089 0.000 2.549 14 R HA 0.447 4.830 4.340 0.071 0.000 0.267 14 R C -0.276 176.096 176.300 0.120 0.000 1.045 14 R CA -0.633 55.526 56.100 0.098 0.000 1.115 14 R CB 1.013 31.358 30.300 0.075 0.000 1.121 14 R HN 0.360 nan 8.270 nan 0.000 0.543 15 T N 2.540 117.168 114.554 0.124 0.000 2.801 15 T HA 0.460 4.853 4.350 0.071 0.000 0.306 15 T C 0.404 175.137 174.700 0.055 0.000 1.020 15 T CA -0.365 61.809 62.100 0.123 0.000 0.948 15 T CB 0.169 69.141 68.868 0.173 0.000 0.962 15 T HN 0.269 nan 8.240 nan 0.000 0.465 16 I N 4.351 124.957 120.570 0.060 0.000 2.307 16 I HA 0.319 4.532 4.170 0.071 0.000 0.289 16 I C 0.336 176.469 176.117 0.026 0.000 1.021 16 I CA -0.404 60.922 61.300 0.043 0.000 1.224 16 I CB 1.081 39.118 38.000 0.062 0.000 1.376 16 I HN 0.391 nan 8.210 nan 0.000 0.470 17 M N 5.459 125.061 119.600 0.003 0.000 2.911 17 M HA 0.173 4.695 4.480 0.071 0.000 0.381 17 M C 0.285 176.590 176.300 0.008 0.000 1.287 17 M CA -0.258 55.038 55.300 -0.006 0.000 0.858 17 M CB 0.083 32.655 32.600 -0.046 0.000 1.385 17 M HN 0.563 nan 8.290 nan 0.000 0.504 18 T N -2.465 112.108 114.554 0.032 0.000 2.897 18 T HA 0.561 4.953 4.350 0.071 0.000 0.278 18 T C -2.278 172.457 174.700 0.057 0.000 0.981 18 T CA -1.474 60.657 62.100 0.051 0.000 0.973 18 T CB 1.306 70.213 68.868 0.065 0.000 1.092 18 T HN -0.026 nan 8.240 nan 0.000 0.543 19 P HA 0.350 nan 4.420 nan 0.000 0.256 19 P C 0.256 177.585 177.300 0.049 0.000 1.335 19 P CA 0.387 63.521 63.100 0.058 0.000 0.808 19 P CB -0.346 31.391 31.700 0.063 0.000 1.305 20 G N 0.535 109.371 108.800 0.059 0.000 2.453 20 G HA2 0.059 4.062 3.960 0.071 0.000 0.665 20 G HA3 0.059 4.062 3.960 0.071 0.000 0.665 20 G C -3.347 171.595 174.900 0.069 0.000 1.411 20 G CA -1.072 44.061 45.100 0.055 0.000 0.889 20 G HN -0.192 nan 8.290 nan 0.000 0.651 21 P HA 0.538 nan 4.420 nan 0.000 0.279 21 P C 0.609 177.949 177.300 0.066 0.000 1.239 21 P CA -0.195 62.942 63.100 0.062 0.000 0.789 21 P CB 1.549 33.286 31.700 0.061 0.000 0.933 22 V N 0.131 120.087 119.914 0.071 0.000 3.406 22 V HA 0.491 4.653 4.120 0.071 0.000 0.305 22 V C 0.278 176.429 176.094 0.096 0.000 1.136 22 V CA -0.958 61.391 62.300 0.082 0.000 1.011 22 V CB 0.322 32.197 31.823 0.088 0.000 1.221 22 V HN 0.427 nan 8.190 nan 0.000 0.454 23 E N 0.057 120.332 120.200 0.125 0.000 2.383 23 E HA 0.420 4.812 4.350 0.071 0.000 0.264 23 E C -0.930 175.754 176.600 0.139 0.000 1.050 23 E CA -0.368 56.121 56.400 0.149 0.000 0.896 23 E CB 1.528 31.375 29.700 0.245 0.000 0.982 23 E HN 0.556 nan 8.360 nan 0.000 0.424 24 V N 3.166 123.105 119.914 0.042 0.000 2.481 24 V HA 0.008 4.171 4.120 0.071 0.000 0.286 24 V C 0.329 176.250 176.094 -0.289 0.000 1.042 24 V CA -0.638 61.635 62.300 -0.045 0.000 0.928 24 V CB 1.480 33.286 31.823 -0.027 0.000 0.986 24 V HN 0.709 nan 8.190 nan 0.000 0.462 25 D N 5.748 125.927 120.400 -0.369 0.000 2.525 25 D HA 0.011 4.693 4.640 0.071 0.000 0.235 25 D C -1.632 174.398 176.300 -0.449 0.000 1.137 25 D CA -0.942 52.618 54.000 -0.734 0.000 0.868 25 D CB 1.898 42.516 40.800 -0.304 0.000 1.180 25 D HN 0.242 nan 8.370 nan 0.000 0.465 26 P HA -0.115 nan 4.420 nan 0.000 0.217 26 P C 1.017 178.238 177.300 -0.132 0.000 1.148 26 P CA 1.285 64.251 63.100 -0.224 0.000 0.828 26 P CB 0.262 31.858 31.700 -0.172 0.000 0.783 27 R N -1.064 119.361 120.500 -0.124 0.000 2.120 27 R HA -0.058 4.324 4.340 0.071 0.000 0.234 27 R C 2.059 178.329 176.300 -0.049 0.000 1.123 27 R CA 0.978 57.038 56.100 -0.066 0.000 0.975 27 R CB -1.269 29.004 30.300 -0.044 0.000 0.866 27 R HN 0.120 nan 8.270 nan 0.000 0.446 28 V N 0.722 120.599 119.914 -0.062 0.000 2.346 28 V HA -0.164 3.999 4.120 0.071 0.000 0.244 28 V C 2.158 178.244 176.094 -0.013 0.000 1.037 28 V CA 1.464 63.749 62.300 -0.023 0.000 1.029 28 V CB -0.415 31.396 31.823 -0.020 0.000 0.663 28 V HN 0.224 nan 8.190 nan 0.000 0.454 29 L N 0.658 121.856 121.223 -0.042 0.000 1.997 29 L HA -0.282 4.100 4.340 0.071 0.000 0.216 29 L C 2.844 179.712 176.870 -0.003 0.000 1.074 29 L CA 2.609 57.437 54.840 -0.020 0.000 0.763 29 L CB -0.862 41.173 42.059 -0.041 0.000 0.890 29 L HN 0.449 nan 8.230 nan 0.000 0.434 30 R N -0.343 120.147 120.500 -0.017 0.000 2.120 30 R HA -0.116 4.266 4.340 0.071 0.000 0.234 30 R C 2.004 178.306 176.300 0.004 0.000 1.123 30 R CA 1.407 57.502 56.100 -0.008 0.000 0.975 30 R CB -0.958 29.331 30.300 -0.018 0.000 0.866 30 R HN 0.221 nan 8.270 nan 0.000 0.446 31 V N 1.147 121.065 119.914 0.007 0.000 3.141 31 V HA -0.007 4.156 4.120 0.071 0.000 0.265 31 V C 1.736 177.876 176.094 0.077 0.000 1.126 31 V CA 1.190 63.495 62.300 0.009 0.000 1.141 31 V CB -0.270 31.549 31.823 -0.006 0.000 0.743 31 V HN 0.418 nan 8.190 nan 0.000 0.492 32 M N -0.345 119.311 119.600 0.093 0.000 2.595 32 M HA 0.013 4.536 4.480 0.071 0.000 0.248 32 M C 1.921 178.295 176.300 0.124 0.000 1.119 32 M CA 1.106 56.491 55.300 0.143 0.000 1.079 32 M CB -0.007 32.654 32.600 0.102 0.000 1.472 32 M HN 0.540 nan 8.290 nan 0.000 0.501 33 S N -0.937 114.813 115.700 0.083 0.000 2.593 33 S HA 0.049 4.561 4.470 0.071 0.000 0.217 33 S C 0.639 175.285 174.600 0.077 0.000 0.966 33 S CA -0.317 57.923 58.200 0.067 0.000 0.914 33 S CB -0.551 62.671 63.200 0.037 0.000 0.776 33 S HN 0.228 nan 8.310 nan 0.000 0.523 34 T N 4.841 119.457 114.554 0.103 0.000 2.901 34 T HA 0.334 4.727 4.350 0.071 0.000 0.301 34 T C -2.498 172.315 174.700 0.189 0.000 1.012 34 T CA -0.705 61.443 62.100 0.080 0.000 1.135 34 T CB 0.663 69.483 68.868 -0.080 0.000 0.936 34 T HN 0.232 nan 8.240 nan 0.000 0.539 35 P HA 0.136 nan 4.420 nan 0.000 0.268 35 P C -0.114 177.321 177.300 0.225 0.000 1.205 35 P CA -0.520 62.658 63.100 0.131 0.000 0.771 35 P CB 0.275 32.018 31.700 0.072 0.000 0.858 36 V N 2.164 122.165 119.914 0.145 0.000 2.924 36 V HA 0.445 4.607 4.120 0.071 0.000 0.305 36 V C 0.270 176.398 176.094 0.058 0.000 1.073 36 V CA -0.357 61.988 62.300 0.075 0.000 1.098 36 V CB 0.847 32.616 31.823 -0.089 0.000 1.000 36 V HN 0.409 nan 8.190 nan 0.000 0.484 37 V N 0.670 120.593 119.914 0.015 0.000 3.046 37 V HA 1.017 5.179 4.120 0.071 0.000 0.316 37 V C 0.569 176.500 176.094 -0.272 0.000 1.104 37 V CA -0.044 62.237 62.300 -0.032 0.000 1.006 37 V CB 1.138 33.029 31.823 0.113 0.000 1.058 37 V HN 1.346 nan 8.190 nan 0.000 0.440 38 G N 0.683 109.335 108.800 -0.246 0.000 2.547 38 G HA2 0.428 4.431 3.960 0.071 0.000 0.291 38 G HA3 0.428 4.431 3.960 0.071 0.000 0.291 38 G C 0.314 174.883 174.900 -0.553 0.000 1.211 38 G CA 0.021 44.884 45.100 -0.394 0.000 0.950 38 G HN 0.999 nan 8.290 nan 0.000 0.504 39 Q N -0.708 118.666 119.800 -0.711 0.000 2.167 39 Q HA 0.014 4.396 4.340 0.071 0.000 0.202 39 Q C 1.110 176.853 176.000 -0.428 0.000 0.970 39 Q CA 1.284 56.683 55.803 -0.674 0.000 0.855 39 Q CB -0.082 28.128 28.738 -0.880 0.000 0.911 39 Q HN 0.573 nan 8.270 nan 0.000 0.438 40 F N 1.052 120.956 119.950 -0.076 0.000 2.639 40 F HA 0.231 4.802 4.527 0.072 0.000 0.300 40 F C 0.450 176.236 175.800 -0.023 0.000 1.109 40 F CA -0.902 57.062 58.000 -0.060 0.000 1.335 40 F CB 0.491 39.447 39.000 -0.072 0.000 1.014 40 F HN 0.005 nan 8.300 nan 0.000 0.537 41 D N 1.721 122.188 120.400 0.111 0.000 2.264 41 D HA 0.130 4.813 4.640 0.071 0.000 0.250 41 D C -1.839 174.535 176.300 0.123 0.000 1.113 41 D CA -2.226 51.835 54.000 0.101 0.000 0.871 41 D CB 2.019 42.858 40.800 0.064 0.000 1.167 41 D HN -0.074 nan 8.370 nan 0.000 0.447 42 P HA -0.142 nan 4.420 nan 0.000 0.217 42 P C 0.929 178.277 177.300 0.081 0.000 1.148 42 P CA 1.536 64.677 63.100 0.068 0.000 0.828 42 P CB 0.169 31.896 31.700 0.045 0.000 0.783 43 A N -1.721 121.162 122.820 0.104 0.000 1.933 43 A HA -0.204 4.158 4.320 0.071 0.000 0.218 43 A C 2.052 179.745 177.584 0.182 0.000 1.175 43 A CA 1.392 53.503 52.037 0.123 0.000 0.628 43 A CB -1.652 17.427 19.000 0.133 0.000 0.814 43 A HN 0.146 nan 8.150 nan 0.000 0.444 44 F N 1.415 121.382 119.950 0.028 0.000 2.270 44 F HA -0.065 4.504 4.527 0.069 0.000 0.295 44 F C 2.736 178.527 175.800 -0.015 0.000 1.087 44 F CA 1.980 59.990 58.000 0.017 0.000 1.365 44 F CB -0.536 38.436 39.000 -0.047 0.000 1.056 44 F HN 0.332 nan 8.300 nan 0.000 0.506 45 T N -2.338 112.241 114.554 0.043 0.000 2.833 45 T HA -0.086 4.307 4.350 0.071 0.000 0.269 45 T C 2.322 176.987 174.700 -0.058 0.000 1.054 45 T CA 1.133 63.196 62.100 -0.060 0.000 1.135 45 T CB -1.419 67.437 68.868 -0.020 0.000 0.869 45 T HN 0.286 nan 8.240 nan 0.000 0.466 46 G N 1.608 110.398 108.800 -0.018 0.000 2.404 46 G HA2 -0.045 3.957 3.960 0.071 0.000 0.215 46 G HA3 -0.045 3.957 3.960 0.071 0.000 0.215 46 G C 1.524 176.412 174.900 -0.020 0.000 1.174 46 G CA 0.723 45.819 45.100 -0.007 0.000 0.780 46 G HN 0.563 nan 8.290 nan 0.000 0.537 47 I N 0.472 121.012 120.570 -0.050 0.000 2.226 47 I HA -0.204 4.008 4.170 0.071 0.000 0.245 47 I C 2.946 179.022 176.117 -0.069 0.000 1.100 47 I CA 1.057 62.321 61.300 -0.060 0.000 1.374 47 I CB -0.212 37.744 38.000 -0.073 0.000 1.057 47 I HN 0.172 nan 8.210 nan 0.000 0.413 48 M N 0.342 119.840 119.600 -0.171 0.000 2.073 48 M HA -0.243 4.280 4.480 0.071 0.000 0.258 48 M C 2.053 178.486 176.300 0.222 0.000 1.070 48 M CA 1.897 57.243 55.300 0.077 0.000 1.103 48 M CB -0.650 31.850 32.600 -0.167 0.000 1.321 48 M HN 0.258 nan 8.290 nan 0.000 0.405 49 N N 0.028 118.783 118.700 0.091 0.000 2.188 49 N HA -0.168 4.615 4.740 0.071 0.000 0.184 49 N C 1.591 177.137 175.510 0.061 0.000 1.018 49 N CA 1.276 54.376 53.050 0.083 0.000 0.858 49 N CB -0.380 38.127 38.487 0.033 0.000 0.989 49 N HN 0.481 nan 8.380 nan 0.000 0.426 50 E N 0.070 120.295 120.200 0.043 0.000 2.152 50 E HA -0.056 4.336 4.350 0.071 0.000 0.192 50 E C 1.212 177.835 176.600 0.037 0.000 0.983 50 E CA 0.951 57.368 56.400 0.029 0.000 0.818 50 E CB 0.147 29.858 29.700 0.018 0.000 0.758 50 E HN 0.210 nan 8.360 nan 0.000 0.467 51 T N 0.792 115.385 114.554 0.066 0.000 2.746 51 T HA -0.151 4.241 4.350 0.071 0.000 0.267 51 T C 1.795 176.514 174.700 0.033 0.000 1.039 51 T CA 1.462 63.599 62.100 0.061 0.000 1.142 51 T CB -0.108 68.823 68.868 0.105 0.000 0.866 51 T HN 0.221 nan 8.240 nan 0.000 0.444 52 M N 0.772 120.401 119.600 0.048 0.000 2.117 52 M HA -0.080 4.443 4.480 0.071 0.000 0.262 52 M C 2.452 178.753 176.300 0.001 0.000 1.065 52 M CA 1.351 56.656 55.300 0.010 0.000 1.114 52 M CB -0.386 32.242 32.600 0.047 0.000 1.361 52 M HN 0.096 nan 8.290 nan 0.000 0.408 53 E N 0.378 120.580 120.200 0.005 0.000 2.085 53 E HA -0.181 4.211 4.350 0.071 0.000 0.194 53 E C 1.960 178.556 176.600 -0.006 0.000 0.994 53 E CA 1.433 57.828 56.400 -0.008 0.000 0.801 53 E CB -0.317 29.378 29.700 -0.009 0.000 0.743 53 E HN 0.607 nan 8.360 nan 0.000 0.453 54 M N 0.082 119.681 119.600 -0.002 0.000 2.200 54 M HA -0.084 4.438 4.480 0.071 0.000 0.265 54 M C 2.363 178.655 176.300 -0.013 0.000 1.066 54 M CA 0.903 56.196 55.300 -0.011 0.000 1.127 54 M CB -0.150 32.444 32.600 -0.010 0.000 1.379 54 M HN 0.062 nan 8.290 nan 0.000 0.420 55 L N -0.581 120.645 121.223 0.005 0.000 2.141 55 L HA -0.191 4.191 4.340 0.071 0.000 0.209 55 L C 2.514 179.462 176.870 0.130 0.000 1.094 55 L CA 1.127 55.998 54.840 0.051 0.000 0.763 55 L CB -0.641 41.472 42.059 0.091 0.000 0.908 55 L HN 0.291 nan 8.230 nan 0.000 0.437 56 R N 0.214 120.753 120.500 0.063 0.000 2.091 56 R HA -0.196 4.187 4.340 0.071 0.000 0.238 56 R C 2.133 178.462 176.300 0.047 0.000 1.136 56 R CA 1.608 57.739 56.100 0.051 0.000 0.959 56 R CB -0.341 29.956 30.300 -0.006 0.000 0.856 56 R HN 0.485 nan 8.270 nan 0.000 0.437 57 E N 0.722 120.927 120.200 0.010 0.000 2.072 57 E HA -0.133 4.260 4.350 0.071 0.000 0.191 57 E C 2.113 178.696 176.600 -0.028 0.000 0.985 57 E CA 0.602 56.994 56.400 -0.014 0.000 0.801 57 E CB -0.078 29.604 29.700 -0.031 0.000 0.750 57 E HN 0.262 nan 8.360 nan 0.000 0.452 58 L N 0.126 121.312 121.223 -0.063 0.000 2.046 58 L HA -0.163 4.220 4.340 0.071 0.000 0.208 58 L C 1.735 178.499 176.870 -0.176 0.000 1.077 58 L CA 1.478 56.222 54.840 -0.160 0.000 0.747 58 L CB -0.094 41.786 42.059 -0.298 0.000 0.896 58 L HN 0.125 nan 8.230 nan 0.000 0.432 59 F N 0.317 120.236 119.950 -0.053 0.000 2.811 59 F HA 0.050 4.621 4.527 0.073 0.000 0.301 59 F C 0.991 176.728 175.800 -0.105 0.000 1.151 59 F CA -0.002 57.952 58.000 -0.077 0.000 1.412 59 F CB -0.177 38.770 39.000 -0.089 0.000 1.113 59 F HN 0.206 nan 8.300 nan 0.000 0.579 60 Q N 0.722 120.559 119.800 0.062 0.000 2.454 60 Q HA -0.221 4.162 4.340 0.071 0.000 0.341 60 Q C 0.051 176.043 176.000 -0.013 0.000 1.437 60 Q CA 0.816 56.613 55.803 -0.010 0.000 0.935 60 Q CB -1.979 26.715 28.738 -0.074 0.000 1.164 60 Q HN 0.298 nan 8.270 nan 0.000 0.373 61 T N -1.438 113.125 114.554 0.015 0.000 2.900 61 T HA 0.419 4.811 4.350 0.071 0.000 0.303 61 T C 0.120 174.811 174.700 -0.015 0.000 1.142 61 T CA -0.851 61.246 62.100 -0.005 0.000 1.007 61 T CB 1.320 70.181 68.868 -0.012 0.000 1.156 61 T HN 0.077 nan 8.240 nan 0.000 0.490 62 K N 1.963 122.350 120.400 -0.022 0.000 2.404 62 K HA 0.215 4.578 4.320 0.071 0.000 0.194 62 K C 0.319 176.886 176.600 -0.055 0.000 1.023 62 K CA -0.150 56.117 56.287 -0.034 0.000 1.094 62 K CB -0.248 32.237 32.500 -0.025 0.000 0.841 62 K HN 0.423 nan 8.250 nan 0.000 0.523 63 N N 2.073 120.746 118.700 -0.045 0.000 2.357 63 N HA -0.077 4.705 4.740 0.071 0.000 0.257 63 N C 1.199 176.607 175.510 -0.170 0.000 1.250 63 N CA 0.318 53.342 53.050 -0.045 0.000 0.862 63 N CB 0.571 39.041 38.487 -0.028 0.000 1.066 63 N HN 0.095 nan 8.380 nan 0.000 0.468 64 R N 2.181 122.465 120.500 -0.361 0.000 2.105 64 R HA -0.052 4.330 4.340 0.071 0.000 0.239 64 R C 0.006 175.913 176.300 -0.655 0.000 1.135 64 R CA 1.053 56.736 56.100 -0.697 0.000 0.967 64 R CB 0.169 29.655 30.300 -1.357 0.000 0.861 64 R HN 0.592 nan 8.270 nan 0.000 0.442 65 W N 0.788 121.940 121.300 -0.248 0.000 2.317 65 W HA 0.532 5.234 4.660 0.070 0.000 0.327 65 W C -0.873 175.364 176.519 -0.471 0.000 1.036 65 W CA -0.719 56.383 57.345 -0.406 0.000 1.419 65 W CB 0.682 29.536 29.460 -1.010 0.000 1.253 65 W HN 0.090 nan 8.180 nan 0.000 0.392 66 A N 5.751 128.494 122.820 -0.128 0.000 2.497 66 A HA 0.710 5.072 4.320 0.071 0.000 0.280 66 A C -1.721 175.766 177.584 -0.162 0.000 1.065 66 A CA -0.560 51.344 52.037 -0.222 0.000 0.781 66 A CB 0.713 19.651 19.000 -0.103 0.000 1.289 66 A HN 0.604 nan 8.150 nan 0.000 0.415 67 Y N 0.472 120.556 120.300 -0.360 0.000 2.620 67 Y HA 0.796 5.388 4.550 0.070 0.000 0.331 67 Y C -3.407 172.136 175.900 -0.596 0.000 1.173 67 Y CA -2.239 55.402 58.100 -0.765 0.000 1.076 67 Y CB 1.128 38.827 38.460 -1.270 0.000 1.336 67 Y HN 0.383 nan 8.280 nan 0.000 0.459 68 P HA 0.512 nan 4.420 nan 0.000 0.282 68 P C -0.838 176.520 177.300 0.097 0.000 1.259 68 P CA -0.297 62.739 63.100 -0.107 0.000 0.826 68 P CB 2.244 33.974 31.700 0.050 0.000 1.064 69 I N -1.884 118.751 120.570 0.108 0.000 2.750 69 I HA 0.599 4.812 4.170 0.071 0.000 0.308 69 I C -0.687 175.549 176.117 0.199 0.000 1.016 69 I CA -0.790 60.614 61.300 0.174 0.000 1.098 69 I CB 1.190 39.258 38.000 0.114 0.000 1.279 69 I HN -0.087 nan 8.210 nan 0.000 0.454 70 D N 3.511 124.028 120.400 0.196 0.000 2.396 70 D HA 0.684 5.367 4.640 0.071 0.000 0.225 70 D C 0.064 176.589 176.300 0.376 0.000 1.121 70 D CA 0.320 54.488 54.000 0.281 0.000 0.853 70 D CB 1.133 42.118 40.800 0.308 0.000 1.043 70 D HN 1.092 nan 8.370 nan 0.000 0.500 71 G N 0.437 109.412 108.800 0.291 0.000 2.340 71 G HA2 0.329 4.332 3.960 0.071 0.000 0.300 71 G HA3 0.329 4.332 3.960 0.071 0.000 0.300 71 G C -0.092 174.921 174.900 0.187 0.000 1.488 71 G CA -0.606 44.676 45.100 0.303 0.000 0.878 71 G HN 0.365 nan 8.290 nan 0.000 0.618 72 T N -1.198 113.447 114.554 0.151 0.000 2.680 72 T HA 0.363 4.755 4.350 0.071 0.000 0.314 72 T C 1.909 176.650 174.700 0.069 0.000 1.045 72 T CA 1.129 63.290 62.100 0.102 0.000 1.025 72 T CB 0.600 69.523 68.868 0.091 0.000 1.000 72 T HN 1.009 nan 8.240 nan 0.000 0.535 73 S N 0.852 116.577 115.700 0.043 0.000 2.374 73 S HA -0.191 4.321 4.470 0.071 0.000 0.227 73 S C 2.070 176.662 174.600 -0.013 0.000 1.037 73 S CA 1.691 59.898 58.200 0.011 0.000 1.024 73 S CB -0.582 62.613 63.200 -0.009 0.000 0.861 73 S HN 0.877 nan 8.310 nan 0.000 0.456 74 R N 1.427 121.931 120.500 0.006 0.000 2.276 74 R HA 0.273 4.655 4.340 0.071 0.000 0.203 74 R C 2.081 178.325 176.300 -0.093 0.000 1.017 74 R CA 0.890 56.985 56.100 -0.009 0.000 1.010 74 R CB -0.353 29.983 30.300 0.060 0.000 0.900 74 R HN 0.333 nan 8.270 nan 0.000 0.469 75 A N 1.452 124.214 122.820 -0.096 0.000 1.929 75 A HA 0.073 4.435 4.320 0.071 0.000 0.216 75 A C 2.398 179.680 177.584 -0.503 0.000 1.176 75 A CA 1.184 53.014 52.037 -0.344 0.000 0.628 75 A CB -0.918 18.143 19.000 0.102 0.000 0.816 75 A HN 0.520 nan 8.150 nan 0.000 0.444 76 G N 0.347 109.029 108.800 -0.196 0.000 2.421 76 G HA2 -0.208 3.795 3.960 0.071 0.000 0.216 76 G HA3 -0.208 3.795 3.960 0.071 0.000 0.216 76 G C 1.522 176.293 174.900 -0.215 0.000 1.171 76 G CA 1.175 46.174 45.100 -0.167 0.000 0.775 76 G HN 0.466 nan 8.290 nan 0.000 0.543 77 I N 0.470 120.935 120.570 -0.174 0.000 2.179 77 I HA -0.166 4.046 4.170 0.071 0.000 0.242 77 I C 2.664 178.659 176.117 -0.203 0.000 1.088 77 I CA 1.619 62.828 61.300 -0.150 0.000 1.357 77 I CB -0.278 37.673 38.000 -0.081 0.000 1.051 77 I HN 0.308 nan 8.210 nan 0.000 0.409 78 E N 1.255 121.288 120.200 -0.279 0.000 2.085 78 E HA -0.255 4.138 4.350 0.071 0.000 0.194 78 E C 2.258 178.609 176.600 -0.415 0.000 0.994 78 E CA 1.443 57.658 56.400 -0.308 0.000 0.801 78 E CB -0.044 29.471 29.700 -0.308 0.000 0.743 78 E HN 0.480 nan 8.360 nan 0.000 0.453 79 A N 0.370 122.851 122.820 -0.565 0.000 1.902 79 A HA -0.148 4.215 4.320 0.071 0.000 0.217 79 A C 2.415 179.862 177.584 -0.228 0.000 1.181 79 A CA 1.549 53.417 52.037 -0.281 0.000 0.623 79 A CB -0.729 18.192 19.000 -0.131 0.000 0.818 79 A HN 0.229 nan 8.150 nan 0.000 0.443 80 V N 0.102 119.870 119.914 -0.243 0.000 2.261 80 V HA -0.271 3.891 4.120 0.071 0.000 0.246 80 V C 2.591 178.533 176.094 -0.253 0.000 1.047 80 V CA 2.096 64.244 62.300 -0.253 0.000 1.015 80 V CB -0.819 30.867 31.823 -0.229 0.000 0.642 80 V HN 0.571 nan 8.190 nan 0.000 0.446 81 L N 0.020 121.104 121.223 -0.233 0.000 2.083 81 L HA -0.140 4.243 4.340 0.071 0.000 0.209 81 L C 2.743 179.416 176.870 -0.328 0.000 1.083 81 L CA 1.439 56.152 54.840 -0.211 0.000 0.752 81 L CB -0.842 41.141 42.059 -0.127 0.000 0.899 81 L HN 0.364 nan 8.230 nan 0.000 0.433 82 A N 0.255 122.749 122.820 -0.542 0.000 1.948 82 A HA -0.254 4.109 4.320 0.071 0.000 0.220 82 A C 2.495 179.847 177.584 -0.387 0.000 1.177 82 A CA 2.269 53.808 52.037 -0.830 0.000 0.636 82 A CB -0.692 17.813 19.000 -0.826 0.000 0.815 82 A HN 0.541 nan 8.150 nan 0.000 0.449 83 S N -1.824 113.711 115.700 -0.276 0.000 2.496 83 S HA 0.101 4.613 4.470 0.071 0.000 0.224 83 S C 1.230 175.717 174.600 -0.189 0.000 0.996 83 S CA 1.038 59.118 58.200 -0.201 0.000 0.927 83 S CB 0.192 63.265 63.200 -0.211 0.000 0.774 83 S HN 0.233 nan 8.310 nan 0.000 0.524 84 V N 0.716 120.513 119.914 -0.195 0.000 3.528 84 V HA 0.485 4.648 4.120 0.071 0.000 0.294 84 V C -0.084 175.951 176.094 -0.099 0.000 1.404 84 V CA 0.031 62.237 62.300 -0.156 0.000 1.065 84 V CB 0.105 31.819 31.823 -0.183 0.000 0.904 84 V HN 0.457 nan 8.190 nan 0.000 0.435 85 I N 0.743 121.259 120.570 -0.090 0.000 2.362 85 I HA 0.383 4.595 4.170 0.071 0.000 0.289 85 I C -0.144 175.979 176.117 0.010 0.000 0.994 85 I CA -0.215 61.070 61.300 -0.025 0.000 1.158 85 I CB 1.792 39.798 38.000 0.010 0.000 1.315 85 I HN 0.137 nan 8.210 nan 0.000 0.451 86 E N 7.264 127.476 120.200 0.021 0.000 2.212 86 E HA 0.400 4.792 4.350 0.071 0.000 0.270 86 E C -2.420 174.211 176.600 0.052 0.000 0.956 86 E CA -1.929 54.495 56.400 0.039 0.000 0.825 86 E CB 1.327 31.039 29.700 0.021 0.000 1.167 86 E HN 0.262 nan 8.360 nan 0.000 0.400 87 P HA -0.133 nan 4.420 nan 0.000 0.264 87 P C -0.606 176.717 177.300 0.039 0.000 1.179 87 P CA 0.919 64.049 63.100 0.051 0.000 0.763 87 P CB 0.303 32.028 31.700 0.042 0.000 0.806 88 E N -1.219 119.004 120.200 0.038 0.000 3.975 88 E HA -0.218 4.175 4.350 0.071 0.000 0.342 88 E C -0.266 176.361 176.600 0.045 0.000 0.677 88 E CA 0.761 57.183 56.400 0.036 0.000 1.238 88 E CB -1.523 28.194 29.700 0.029 0.000 1.665 88 E HN 0.602 nan 8.360 nan 0.000 0.429 89 D N 2.248 122.675 120.400 0.044 0.000 2.525 89 D HA 0.012 4.694 4.640 0.071 0.000 0.235 89 D C 0.100 176.445 176.300 0.075 0.000 1.137 89 D CA 0.694 54.721 54.000 0.045 0.000 0.868 89 D CB 0.355 41.174 40.800 0.031 0.000 1.180 89 D HN 0.022 nan 8.370 nan 0.000 0.465 90 D N 0.962 121.416 120.400 0.089 0.000 2.308 90 D HA 0.220 4.903 4.640 0.071 0.000 0.251 90 D C -0.289 176.080 176.300 0.114 0.000 1.127 90 D CA -0.077 54.023 54.000 0.166 0.000 0.876 90 D CB 1.449 42.312 40.800 0.105 0.000 1.176 90 D HN -0.066 nan 8.370 nan 0.000 0.446 91 V N 3.800 123.826 119.914 0.186 0.000 2.524 91 V HA 0.223 4.386 4.120 0.071 0.000 0.297 91 V C -0.031 176.151 176.094 0.147 0.000 1.035 91 V CA -0.806 61.562 62.300 0.114 0.000 0.867 91 V CB 2.327 34.200 31.823 0.083 0.000 1.004 91 V HN 0.386 nan 8.190 nan 0.000 0.426 92 L N 6.413 127.672 121.223 0.060 0.000 2.275 92 L HA 0.635 5.018 4.340 0.071 0.000 0.288 92 L C -1.003 175.875 176.870 0.014 0.000 1.046 92 L CA -0.349 54.509 54.840 0.030 0.000 0.805 92 L CB 1.168 43.194 42.059 -0.056 0.000 1.193 92 L HN 0.609 nan 8.230 nan 0.000 0.426 93 I N 6.670 127.249 120.570 0.015 0.000 2.476 93 I HA 0.311 4.523 4.170 0.071 0.000 0.281 93 I C -2.432 173.660 176.117 -0.043 0.000 1.040 93 I CA -1.861 59.436 61.300 -0.004 0.000 1.094 93 I CB 1.929 39.939 38.000 0.018 0.000 1.219 93 I HN 0.393 nan 8.210 nan 0.000 0.450 94 P HA 0.404 nan 4.420 nan 0.000 0.287 94 P C -0.621 176.754 177.300 0.125 0.000 1.294 94 P CA -0.121 62.851 63.100 -0.214 0.000 0.776 94 P CB 0.803 32.122 31.700 -0.636 0.000 0.889 95 I N 4.832 125.571 120.570 0.283 0.000 2.362 95 I HA 0.268 4.480 4.170 0.071 0.000 0.289 95 I C 0.335 176.650 176.117 0.330 0.000 0.994 95 I CA -0.630 60.744 61.300 0.124 0.000 1.158 95 I CB 1.144 39.008 38.000 -0.226 0.000 1.315 95 I HN 0.433 nan 8.210 nan 0.000 0.451 96 Y N 3.890 124.243 120.300 0.088 0.000 2.626 96 Y HA 0.780 5.372 4.550 0.070 0.000 0.248 96 Y C 0.385 176.060 175.900 -0.376 0.000 1.147 96 Y CA -0.702 57.385 58.100 -0.022 0.000 1.219 96 Y CB 0.100 38.572 38.460 0.019 0.000 1.279 96 Y HN 0.435 nan 8.280 nan 0.000 0.541 97 G N 0.534 108.863 108.800 -0.785 0.000 2.561 97 G HA2 0.172 4.174 3.960 0.071 0.000 0.310 97 G HA3 0.172 4.174 3.960 0.071 0.000 0.310 97 G C -0.317 174.147 174.900 -0.727 0.000 1.292 97 G CA -0.513 43.810 45.100 -1.295 0.000 0.811 97 G HN 0.067 nan 8.290 nan 0.000 0.482 98 R N -0.907 119.155 120.500 -0.730 0.000 2.096 98 R HA -0.000 4.382 4.340 0.071 0.000 0.235 98 R C 1.843 177.964 176.300 -0.299 0.000 1.127 98 R CA 1.863 57.823 56.100 -0.234 0.000 0.968 98 R CB -0.418 29.655 30.300 -0.377 0.000 0.861 98 R HN 0.405 nan 8.270 nan 0.000 0.440 99 F N 0.440 120.309 119.950 -0.135 0.000 2.407 99 F HA 0.147 4.717 4.527 0.071 0.000 0.299 99 F C 2.480 178.207 175.800 -0.121 0.000 1.097 99 F CA 0.940 58.886 58.000 -0.090 0.000 1.422 99 F CB -0.625 38.315 39.000 -0.099 0.000 1.067 99 F HN 0.195 nan 8.300 nan 0.000 0.539 100 G N -0.382 108.331 108.800 -0.145 0.000 2.469 100 G HA2 -0.310 3.692 3.960 0.071 0.000 0.219 100 G HA3 -0.310 3.692 3.960 0.071 0.000 0.219 100 G C 1.339 176.123 174.900 -0.194 0.000 1.150 100 G CA 0.974 45.940 45.100 -0.224 0.000 0.763 100 G HN 0.324 nan 8.290 nan 0.000 0.561 101 Y N -0.224 120.101 120.300 0.042 0.000 2.352 101 Y HA 0.069 4.661 4.550 0.070 0.000 0.292 101 Y C 2.503 178.423 175.900 0.034 0.000 1.136 101 Y CA 0.590 58.720 58.100 0.050 0.000 1.227 101 Y CB -0.533 37.964 38.460 0.062 0.000 0.991 101 Y HN 0.208 nan 8.280 nan 0.000 0.545 102 L N -0.220 121.094 121.223 0.152 0.000 2.056 102 L HA -0.153 4.229 4.340 0.071 0.000 0.207 102 L C 1.944 178.878 176.870 0.106 0.000 1.078 102 L CA 1.553 56.467 54.840 0.123 0.000 0.749 102 L CB -0.734 41.410 42.059 0.142 0.000 0.901 102 L HN 0.191 nan 8.230 nan 0.000 0.433 103 L N -0.723 120.550 121.223 0.084 0.000 2.042 103 L HA -0.225 4.158 4.340 0.071 0.000 0.210 103 L C 2.582 179.496 176.870 0.074 0.000 1.076 103 L CA 1.905 56.782 54.840 0.061 0.000 0.749 103 L CB -1.328 40.750 42.059 0.031 0.000 0.893 103 L HN 0.542 nan 8.230 nan 0.000 0.432 104 T N -3.616 110.990 114.554 0.087 0.000 2.857 104 T HA -0.147 4.246 4.350 0.071 0.000 0.266 104 T C 1.735 176.494 174.700 0.099 0.000 1.048 104 T CA 0.741 62.900 62.100 0.099 0.000 1.139 104 T CB -0.170 68.775 68.868 0.129 0.000 0.874 104 T HN 0.205 nan 8.240 nan 0.000 0.455 105 E N 1.178 121.443 120.200 0.108 0.000 2.049 105 E HA -0.108 4.285 4.350 0.071 0.000 0.198 105 E C 2.219 178.867 176.600 0.080 0.000 1.007 105 E CA 1.563 58.013 56.400 0.083 0.000 0.809 105 E CB -0.438 29.312 29.700 0.083 0.000 0.749 105 E HN 0.607 nan 8.360 nan 0.000 0.450 106 I N 0.969 121.604 120.570 0.108 0.000 2.127 106 I HA -0.298 3.914 4.170 0.071 0.000 0.241 106 I C 2.583 178.836 176.117 0.227 0.000 1.075 106 I CA 1.309 62.711 61.300 0.169 0.000 1.334 106 I CB -0.368 37.723 38.000 0.152 0.000 1.040 106 I HN 0.035 nan 8.210 nan 0.000 0.405 107 A N 0.022 122.935 122.820 0.155 0.000 1.908 107 A HA -0.272 4.091 4.320 0.071 0.000 0.218 107 A C 2.244 179.906 177.584 0.129 0.000 1.181 107 A CA 2.022 54.147 52.037 0.147 0.000 0.627 107 A CB -0.663 18.391 19.000 0.090 0.000 0.818 107 A HN 0.453 nan 8.150 nan 0.000 0.445 108 E N -0.680 119.569 120.200 0.081 0.000 2.072 108 E HA -0.151 4.241 4.350 0.071 0.000 0.191 108 E C 2.338 178.942 176.600 0.007 0.000 0.985 108 E CA 0.911 57.335 56.400 0.041 0.000 0.801 108 E CB -0.094 29.622 29.700 0.027 0.000 0.750 108 E HN 0.499 nan 8.360 nan 0.000 0.452 109 R N -0.425 120.058 120.500 -0.029 0.000 2.127 109 R HA -0.165 4.218 4.340 0.071 0.000 0.238 109 R C 1.396 177.510 176.300 -0.310 0.000 1.134 109 R CA 1.133 57.132 56.100 -0.168 0.000 0.975 109 R CB -0.239 29.933 30.300 -0.213 0.000 0.865 109 R HN 0.317 nan 8.270 nan 0.000 0.447 110 Y N -0.418 119.900 120.300 0.029 0.000 2.471 110 Y HA 0.150 4.743 4.550 0.070 0.000 0.286 110 Y C 1.543 177.455 175.900 0.020 0.000 1.188 110 Y CA 0.601 58.718 58.100 0.027 0.000 1.286 110 Y CB 0.468 38.944 38.460 0.026 0.000 1.072 110 Y HN 0.300 nan 8.280 nan 0.000 0.517 111 G N -0.421 108.425 108.800 0.076 0.000 2.157 111 G HA2 -0.213 3.790 3.960 0.071 0.000 0.239 111 G HA3 -0.213 3.790 3.960 0.071 0.000 0.239 111 G C 0.409 175.343 174.900 0.057 0.000 0.982 111 G CA -0.169 44.963 45.100 0.054 0.000 0.650 111 G HN 0.609 nan 8.290 nan 0.000 0.527 112 A N -0.063 122.801 122.820 0.074 0.000 2.462 112 A HA 0.520 4.882 4.320 0.071 0.000 0.243 112 A C 0.588 178.192 177.584 0.033 0.000 1.076 112 A CA 0.556 52.630 52.037 0.062 0.000 0.773 112 A CB 0.145 19.190 19.000 0.075 0.000 1.010 112 A HN 0.770 nan 8.150 nan 0.000 0.493 113 N N 2.259 120.976 118.700 0.027 0.000 2.402 113 N HA 0.289 5.071 4.740 0.071 0.000 0.252 113 N C -0.809 174.665 175.510 -0.060 0.000 1.118 113 N CA -0.458 52.571 53.050 -0.035 0.000 0.945 113 N CB 0.337 38.811 38.487 -0.022 0.000 1.147 113 N HN 0.346 nan 8.380 nan 0.000 0.495 114 V N 4.066 123.929 119.914 -0.086 0.000 2.488 114 V HA 0.084 4.246 4.120 0.071 0.000 0.277 114 V C -0.454 175.540 176.094 -0.167 0.000 1.046 114 V CA -0.307 61.972 62.300 -0.035 0.000 0.986 114 V CB 0.552 32.384 31.823 0.015 0.000 0.989 114 V HN 0.666 nan 8.190 nan 0.000 0.475 115 H N 5.321 124.402 119.070 0.018 0.000 2.581 115 H HA 0.550 5.149 4.556 0.071 0.000 0.308 115 H C 0.194 175.530 175.328 0.013 0.000 1.040 115 H CA -0.457 55.599 56.048 0.014 0.000 1.231 115 H CB 0.815 30.576 29.762 -0.002 0.000 1.396 115 H HN 0.686 nan 8.280 nan 0.000 0.467 116 M N 2.232 121.898 119.600 0.110 0.000 2.363 116 M HA 0.522 5.044 4.480 0.071 0.000 0.343 116 M C -1.349 175.011 176.300 0.100 0.000 1.165 116 M CA -0.716 54.641 55.300 0.095 0.000 1.046 116 M CB 1.705 34.372 32.600 0.111 0.000 1.648 116 M HN 0.309 nan 8.290 nan 0.000 0.452 117 L N 2.136 123.403 121.223 0.074 0.000 2.334 117 L HA 0.590 4.972 4.340 0.071 0.000 0.273 117 L C -0.520 176.567 176.870 0.360 0.000 1.013 117 L CA -0.416 54.509 54.840 0.141 0.000 0.816 117 L CB 2.051 44.058 42.059 -0.086 0.000 1.278 117 L HN 0.799 nan 8.230 nan 0.000 0.431 118 E N 1.427 121.900 120.200 0.456 0.000 2.275 118 E HA 0.449 4.842 4.350 0.071 0.000 0.270 118 E C -1.317 175.466 176.600 0.306 0.000 0.882 118 E CA -0.714 55.953 56.400 0.446 0.000 0.758 118 E CB 2.225 32.121 29.700 0.326 0.000 1.195 118 E HN 0.669 nan 8.360 nan 0.000 0.419 119 C N 0.086 119.426 119.300 0.068 0.000 2.822 119 C HA 0.541 5.044 4.460 0.071 0.000 0.341 119 C C 0.427 175.472 174.990 0.091 0.000 1.301 119 C CA -0.969 57.969 59.018 -0.134 0.000 1.706 119 C CB 1.036 28.367 27.740 -0.682 0.000 2.178 119 C HN 0.812 nan 8.230 nan 0.000 0.481 120 E N 0.525 120.762 120.200 0.062 0.000 2.465 120 E HA 0.034 4.426 4.350 0.071 0.000 0.260 120 E C -0.823 175.975 176.600 0.329 0.000 0.980 120 E CA 0.166 56.668 56.400 0.170 0.000 0.927 120 E CB 0.386 30.136 29.700 0.084 0.000 0.934 120 E HN 0.596 nan 8.360 nan 0.000 0.459 121 W N 2.705 124.071 121.300 0.110 0.000 2.322 121 W HA 0.207 4.909 4.660 0.071 0.000 0.328 121 W C 1.364 178.042 176.519 0.265 0.000 1.395 121 W CA 0.754 58.213 57.345 0.191 0.000 1.267 121 W CB 0.378 29.951 29.460 0.189 0.000 1.259 121 W HN 0.831 nan 8.180 nan 0.000 0.560 122 G N 1.413 110.427 108.800 0.356 0.000 2.201 122 G HA2 -0.226 3.776 3.960 0.071 0.000 0.212 122 G HA3 -0.226 3.776 3.960 0.071 0.000 0.212 122 G C 0.237 175.075 174.900 -0.102 0.000 0.994 122 G CA 0.088 45.206 45.100 0.029 0.000 0.644 122 G HN 0.804 nan 8.290 nan 0.000 0.508 123 T N -2.095 112.443 114.554 -0.027 0.000 2.883 123 T HA 0.913 5.306 4.350 0.071 0.000 0.284 123 T C 0.127 174.724 174.700 -0.172 0.000 1.041 123 T CA 0.079 62.107 62.100 -0.120 0.000 1.007 123 T CB 2.335 71.129 68.868 -0.123 0.000 1.220 123 T HN 1.724 nan 8.240 nan 0.000 0.552 124 V N -1.892 117.841 119.914 -0.302 0.000 3.158 124 V HA 0.815 4.978 4.120 0.071 0.000 0.311 124 V C -0.830 175.036 176.094 -0.380 0.000 1.181 124 V CA -1.565 60.447 62.300 -0.480 0.000 1.054 124 V CB 1.036 32.359 31.823 -0.832 0.000 1.085 124 V HN 0.848 nan 8.190 nan 0.000 0.446 125 F N 1.053 120.982 119.950 -0.035 0.000 2.459 125 F HA 0.347 4.916 4.527 0.070 0.000 0.346 125 F C 0.977 176.752 175.800 -0.043 0.000 1.128 125 F CA 0.254 58.286 58.000 0.054 0.000 1.268 125 F CB 0.277 39.394 39.000 0.194 0.000 1.161 125 F HN 0.686 nan 8.300 nan 0.000 0.583 126 D N 3.825 124.322 120.400 0.161 0.000 2.417 126 D HA 0.067 4.750 4.640 0.071 0.000 0.250 126 D C -1.747 174.627 176.300 0.122 0.000 1.166 126 D CA -1.636 52.411 54.000 0.080 0.000 0.881 126 D CB 1.467 42.298 40.800 0.052 0.000 1.164 126 D HN 0.174 nan 8.370 nan 0.000 0.467 127 P HA -0.112 nan 4.420 nan 0.000 0.219 127 P C 0.859 178.154 177.300 -0.009 0.000 1.146 127 P CA 0.981 64.108 63.100 0.044 0.000 0.808 127 P CB 0.303 32.002 31.700 -0.002 0.000 0.779 128 E N -0.399 119.799 120.200 -0.004 0.000 2.118 128 E HA -0.195 4.198 4.350 0.071 0.000 0.195 128 E C 1.492 178.085 176.600 -0.012 0.000 0.992 128 E CA 1.078 57.468 56.400 -0.016 0.000 0.804 128 E CB -0.464 29.230 29.700 -0.010 0.000 0.741 128 E HN 0.358 nan 8.360 nan 0.000 0.458 129 D N 0.718 121.130 120.400 0.020 0.000 2.117 129 D HA -0.148 4.535 4.640 0.071 0.000 0.197 129 D C 2.053 178.325 176.300 -0.046 0.000 0.987 129 D CA 0.900 54.914 54.000 0.022 0.000 0.829 129 D CB -0.196 40.667 40.800 0.105 0.000 0.961 129 D HN 0.235 nan 8.370 nan 0.000 0.460 130 I N 0.822 121.337 120.570 -0.092 0.000 2.142 130 I HA -0.230 3.983 4.170 0.071 0.000 0.240 130 I C 2.508 178.532 176.117 -0.155 0.000 1.078 130 I CA 0.794 61.977 61.300 -0.195 0.000 1.343 130 I CB -0.229 37.614 38.000 -0.261 0.000 1.046 130 I HN -0.075 nan 8.210 nan 0.000 0.405 131 I N 0.492 120.986 120.570 -0.127 0.000 2.208 131 I HA -0.318 3.894 4.170 0.071 0.000 0.245 131 I C 2.761 178.821 176.117 -0.094 0.000 1.097 131 I CA 1.295 62.523 61.300 -0.120 0.000 1.363 131 I CB -0.371 37.568 38.000 -0.103 0.000 1.051 131 I HN 0.183 nan 8.210 nan 0.000 0.413 132 R N 1.143 121.600 120.500 -0.072 0.000 2.091 132 R HA -0.188 4.194 4.340 0.071 0.000 0.238 132 R C 2.162 178.422 176.300 -0.067 0.000 1.136 132 R CA 1.493 57.559 56.100 -0.057 0.000 0.959 132 R CB -0.174 30.105 30.300 -0.035 0.000 0.856 132 R HN 0.288 nan 8.270 nan 0.000 0.437 133 E N 0.258 120.408 120.200 -0.082 0.000 2.106 133 E HA -0.151 4.242 4.350 0.071 0.000 0.192 133 E C 2.087 178.617 176.600 -0.117 0.000 0.984 133 E CA 1.253 57.597 56.400 -0.093 0.000 0.806 133 E CB -0.165 29.474 29.700 -0.102 0.000 0.750 133 E HN 0.466 nan 8.360 nan 0.000 0.458 134 I N 1.142 121.635 120.570 -0.128 0.000 2.163 134 I HA -0.318 3.894 4.170 0.071 0.000 0.243 134 I C 2.358 178.408 176.117 -0.111 0.000 1.085 134 I CA 1.442 62.663 61.300 -0.132 0.000 1.347 134 I CB -0.246 37.666 38.000 -0.147 0.000 1.044 134 I HN 0.022 nan 8.210 nan 0.000 0.408 135 K N 0.487 120.831 120.400 -0.092 0.000 2.148 135 K HA -0.193 4.169 4.320 0.071 0.000 0.204 135 K C 2.182 178.740 176.600 -0.070 0.000 1.050 135 K CA 1.110 57.353 56.287 -0.074 0.000 0.942 135 K CB -0.070 32.394 32.500 -0.060 0.000 0.724 135 K HN 0.225 nan 8.250 nan 0.000 0.446 136 K N 0.665 121.021 120.400 -0.074 0.000 2.044 136 K HA -0.057 4.305 4.320 0.071 0.000 0.204 136 K C 1.804 178.348 176.600 -0.093 0.000 1.049 136 K CA 0.933 57.179 56.287 -0.067 0.000 0.945 136 K CB 0.270 32.737 32.500 -0.055 0.000 0.724 136 K HN -0.088 nan 8.250 nan 0.000 0.440 137 V N 0.927 120.756 119.914 -0.143 0.000 2.649 137 V HA -0.031 4.131 4.120 0.071 0.000 0.248 137 V C 0.294 176.273 176.094 -0.191 0.000 1.054 137 V CA 0.632 62.792 62.300 -0.233 0.000 1.073 137 V CB -0.505 31.066 31.823 -0.420 0.000 0.699 137 V HN 0.430 nan 8.190 nan 0.000 0.463 138 K N 0.018 120.333 120.400 -0.141 0.000 3.653 138 K HA -0.146 4.217 4.320 0.071 0.000 0.275 138 K C -2.331 174.205 176.600 -0.106 0.000 0.962 138 K CA 0.369 56.594 56.287 -0.103 0.000 0.773 138 K CB -1.046 31.410 32.500 -0.073 0.000 1.463 138 K HN 0.459 nan 8.250 nan 0.000 0.450 139 P HA 0.012 nan 4.420 nan 0.000 0.277 139 P C 0.197 177.467 177.300 -0.050 0.000 1.240 139 P CA -0.335 62.708 63.100 -0.094 0.000 0.798 139 P CB 1.470 33.111 31.700 -0.098 0.000 0.979 140 K N 1.610 121.995 120.400 -0.026 0.000 2.147 140 K HA -0.028 4.335 4.320 0.071 0.000 0.205 140 K C 0.291 176.881 176.600 -0.016 0.000 1.049 140 K CA 1.117 57.392 56.287 -0.019 0.000 0.936 140 K CB -0.077 32.417 32.500 -0.011 0.000 0.722 140 K HN 0.478 nan 8.250 nan 0.000 0.446 141 I N 0.757 121.322 120.570 -0.007 0.000 2.619 141 I HA 0.161 4.374 4.170 0.071 0.000 0.292 141 I C -1.327 174.801 176.117 0.018 0.000 1.100 141 I CA -1.120 60.184 61.300 0.007 0.000 1.043 141 I CB 2.331 40.334 38.000 0.004 0.000 1.239 141 I HN -0.250 nan 8.210 nan 0.000 0.420 142 V N 5.360 125.306 119.914 0.053 0.000 2.409 142 V HA 0.911 5.074 4.120 0.071 0.000 0.291 142 V C -0.512 175.677 176.094 0.158 0.000 1.020 142 V CA -0.073 62.274 62.300 0.077 0.000 0.848 142 V CB 1.400 33.227 31.823 0.006 0.000 0.990 142 V HN 0.822 nan 8.190 nan 0.000 0.430 143 A N 7.882 130.755 122.820 0.088 0.000 2.331 143 A HA 0.939 5.302 4.320 0.071 0.000 0.320 143 A C -0.593 177.024 177.584 0.056 0.000 1.138 143 A CA -0.702 51.366 52.037 0.053 0.000 0.790 143 A CB 1.466 20.477 19.000 0.018 0.000 1.206 143 A HN 1.165 nan 8.150 nan 0.000 0.470 144 M N 2.512 122.135 119.600 0.038 0.000 2.520 144 M HA 0.400 4.923 4.480 0.071 0.000 0.280 144 M C -1.694 174.631 176.300 0.041 0.000 1.232 144 M CA -0.557 54.779 55.300 0.060 0.000 0.892 144 M CB 2.219 34.905 32.600 0.144 0.000 1.728 144 M HN 0.402 nan 8.290 nan 0.000 0.475 145 V N 3.334 123.294 119.914 0.077 0.000 2.461 145 V HA 0.104 4.267 4.120 0.071 0.000 0.275 145 V C 0.930 177.177 176.094 0.256 0.000 1.047 145 V CA -0.017 62.332 62.300 0.082 0.000 0.955 145 V CB 1.023 32.821 31.823 -0.042 0.000 0.988 145 V HN 0.970 nan 8.190 nan 0.000 0.471 146 H N 3.702 122.831 119.070 0.099 0.000 2.276 146 H HA 0.042 4.641 4.556 0.071 0.000 0.301 146 H C 1.025 176.480 175.328 0.213 0.000 1.073 146 H CA 0.891 57.029 56.048 0.150 0.000 1.311 146 H CB 0.479 30.303 29.762 0.103 0.000 1.379 146 H HN 0.700 nan 8.280 nan 0.000 0.494 147 G N 0.829 109.679 108.800 0.083 0.000 2.626 147 G HA2 0.207 4.209 3.960 0.071 0.000 0.304 147 G HA3 0.207 4.209 3.960 0.071 0.000 0.304 147 G C -1.248 173.660 174.900 0.013 0.000 1.385 147 G CA -0.514 44.587 45.100 0.001 0.000 0.957 147 G HN 0.238 nan 8.290 nan 0.000 0.504 148 E N 2.144 122.382 120.200 0.063 0.000 2.089 148 E HA 0.138 4.531 4.350 0.071 0.000 0.284 148 E C 1.380 177.999 176.600 0.032 0.000 1.023 148 E CA -0.250 56.135 56.400 -0.024 0.000 0.819 148 E CB 1.583 31.158 29.700 -0.208 0.000 1.076 148 E HN 0.646 nan 8.360 nan 0.000 0.396 149 T N -0.964 113.620 114.554 0.050 0.000 2.995 149 T HA -0.155 4.237 4.350 0.071 0.000 0.269 149 T C 1.795 176.574 174.700 0.131 0.000 1.091 149 T CA 1.124 63.269 62.100 0.076 0.000 1.128 149 T CB 0.021 68.918 68.868 0.048 0.000 0.891 149 T HN 0.306 nan 8.240 nan 0.000 0.492 150 S N 2.235 118.036 115.700 0.169 0.000 2.399 150 S HA -0.139 4.373 4.470 0.071 0.000 0.231 150 S C 2.149 176.737 174.600 -0.019 0.000 1.022 150 S CA 1.512 59.738 58.200 0.044 0.000 0.983 150 S CB -1.145 61.956 63.200 -0.165 0.000 0.803 150 S HN 0.802 nan 8.310 nan 0.000 0.480 151 T N -4.019 110.517 114.554 -0.030 0.000 2.975 151 T HA 0.526 4.918 4.350 0.071 0.000 0.257 151 T C 1.496 176.329 174.700 0.222 0.000 1.003 151 T CA 0.682 62.853 62.100 0.118 0.000 0.932 151 T CB 0.034 68.925 68.868 0.038 0.000 1.087 151 T HN 1.260 nan 8.240 nan 0.000 0.512 152 G N 2.223 111.104 108.800 0.135 0.000 2.153 152 G HA2 -0.214 3.789 3.960 0.071 0.000 0.252 152 G HA3 -0.214 3.789 3.960 0.071 0.000 0.252 152 G C -0.034 174.919 174.900 0.089 0.000 0.994 152 G CA -0.205 44.967 45.100 0.119 0.000 0.698 152 G HN 0.626 nan 8.290 nan 0.000 0.521 153 R N -0.332 120.237 120.500 0.116 0.000 2.532 153 R HA 0.689 5.071 4.340 0.071 0.000 0.295 153 R C -0.038 176.338 176.300 0.127 0.000 0.968 153 R CA -1.060 55.095 56.100 0.092 0.000 0.916 153 R CB 1.700 32.061 30.300 0.102 0.000 1.124 153 R HN 0.369 nan 8.270 nan 0.000 0.463 154 I N 1.221 121.794 120.570 0.006 0.000 2.441 154 I HA 0.238 4.450 4.170 0.071 0.000 0.295 154 I C -0.620 175.455 176.117 -0.071 0.000 0.994 154 I CA -0.839 60.446 61.300 -0.026 0.000 1.144 154 I CB 1.242 39.162 38.000 -0.134 0.000 1.314 154 I HN 0.555 nan 8.210 nan 0.000 0.445 155 H N 7.513 126.555 119.070 -0.047 0.000 2.467 155 H HA 0.458 5.056 4.556 0.070 0.000 0.326 155 H C -2.382 172.927 175.328 -0.032 0.000 1.094 155 H CA -1.708 54.267 56.048 -0.123 0.000 1.253 155 H CB 1.401 31.059 29.762 -0.173 0.000 1.439 155 H HN 0.337 nan 8.280 nan 0.000 0.479 156 P HA -0.040 nan 4.420 nan 0.000 0.264 156 P C 0.025 177.309 177.300 -0.026 0.000 1.193 156 P CA 0.482 63.529 63.100 -0.088 0.000 0.763 156 P CB 0.735 32.358 31.700 -0.128 0.000 0.810 157 L N 2.625 123.645 121.223 -0.339 0.000 2.642 157 L HA 0.166 4.548 4.340 0.071 0.000 0.233 157 L C 2.176 178.912 176.870 -0.223 0.000 1.077 157 L CA 0.244 54.969 54.840 -0.191 0.000 0.879 157 L CB -0.234 41.740 42.059 -0.142 0.000 1.151 157 L HN 0.336 nan 8.230 nan 0.000 0.495 158 K N 1.556 121.649 120.400 -0.512 0.000 2.026 158 K HA -0.138 4.225 4.320 0.071 0.000 0.208 158 K C 2.137 178.659 176.600 -0.130 0.000 1.048 158 K CA 1.524 57.633 56.287 -0.297 0.000 0.929 158 K CB -0.034 32.276 32.500 -0.317 0.000 0.713 158 K HN 0.220 nan 8.250 nan 0.000 0.439 159 A N 1.024 123.755 122.820 -0.149 0.000 1.972 159 A HA -0.114 4.248 4.320 0.071 0.000 0.219 159 A C 2.057 179.541 177.584 -0.168 0.000 1.169 159 A CA 1.378 53.345 52.037 -0.117 0.000 0.635 159 A CB -0.511 18.432 19.000 -0.094 0.000 0.810 159 A HN 0.363 nan 8.150 nan 0.000 0.446 160 I N -0.583 119.847 120.570 -0.232 0.000 2.233 160 I HA -0.145 4.068 4.170 0.071 0.000 0.243 160 I C 2.734 178.461 176.117 -0.649 0.000 1.093 160 I CA 1.074 62.124 61.300 -0.418 0.000 1.380 160 I CB -0.608 37.120 38.000 -0.452 0.000 1.067 160 I HN 0.378 nan 8.210 nan 0.000 0.413 161 G N 0.224 108.664 108.800 -0.601 0.000 2.440 161 G HA2 -0.248 3.755 3.960 0.071 0.000 0.218 161 G HA3 -0.248 3.755 3.960 0.071 0.000 0.218 161 G C 1.514 176.330 174.900 -0.140 0.000 1.154 161 G CA 0.681 45.575 45.100 -0.343 0.000 0.767 161 G HN 0.385 nan 8.290 nan 0.000 0.552 162 E N 0.334 120.481 120.200 -0.089 0.000 2.118 162 E HA -0.079 4.313 4.350 0.071 0.000 0.195 162 E C 2.866 179.413 176.600 -0.089 0.000 0.992 162 E CA 0.910 57.277 56.400 -0.054 0.000 0.804 162 E CB -0.165 29.516 29.700 -0.032 0.000 0.741 162 E HN 0.435 nan 8.360 nan 0.000 0.458 163 A N 0.233 122.966 122.820 -0.144 0.000 1.968 163 A HA -0.149 4.213 4.320 0.071 0.000 0.217 163 A C 2.333 179.832 177.584 -0.142 0.000 1.169 163 A CA 0.897 52.852 52.037 -0.136 0.000 0.638 163 A CB -0.591 18.315 19.000 -0.156 0.000 0.812 163 A HN 0.356 nan 8.150 nan 0.000 0.446 164 C N -1.283 117.898 119.300 -0.199 0.000 2.446 164 C HA -0.026 4.476 4.460 0.071 0.000 0.277 164 C C 2.768 177.713 174.990 -0.074 0.000 1.275 164 C CA 1.308 60.230 59.018 -0.160 0.000 1.727 164 C CB -1.099 26.516 27.740 -0.209 0.000 2.010 164 C HN 0.701 nan 8.230 nan 0.000 0.486 165 R N 1.655 122.125 120.500 -0.049 0.000 2.083 165 R HA -0.134 4.249 4.340 0.071 0.000 0.237 165 R C 2.403 178.690 176.300 -0.021 0.000 1.137 165 R CA 2.717 58.809 56.100 -0.013 0.000 0.951 165 R CB -1.169 29.136 30.300 0.009 0.000 0.851 165 R HN 0.664 nan 8.270 nan 0.000 0.434 166 T N -1.137 113.397 114.554 -0.033 0.000 2.788 166 T HA -0.063 4.329 4.350 0.071 0.000 0.268 166 T C 1.204 175.883 174.700 -0.035 0.000 1.044 166 T CA 1.204 63.285 62.100 -0.030 0.000 1.139 166 T CB -0.210 68.638 68.868 -0.032 0.000 0.867 166 T HN 0.218 nan 8.240 nan 0.000 0.454 167 E N 1.033 121.204 120.200 -0.049 0.000 2.502 167 E HA 0.068 4.460 4.350 0.071 0.000 0.194 167 E C 0.537 177.112 176.600 -0.042 0.000 1.062 167 E CA 0.398 56.767 56.400 -0.051 0.000 0.867 167 E CB -0.390 29.269 29.700 -0.068 0.000 0.888 167 E HN 0.615 nan 8.360 nan 0.000 0.510 168 D N 0.143 120.523 120.400 -0.033 0.000 2.723 168 D HA -0.183 4.500 4.640 0.071 0.000 0.236 168 D C -0.737 175.547 176.300 -0.027 0.000 1.138 168 D CA 0.846 54.832 54.000 -0.023 0.000 0.676 168 D CB -1.043 39.746 40.800 -0.019 0.000 1.069 168 D HN 0.264 nan 8.370 nan 0.000 0.430 169 A N 0.108 122.909 122.820 -0.033 0.000 2.295 169 A HA 0.718 5.080 4.320 0.071 0.000 0.318 169 A C 0.263 177.850 177.584 0.004 0.000 1.134 169 A CA -0.657 51.364 52.037 -0.026 0.000 0.827 169 A CB 0.854 19.825 19.000 -0.048 0.000 1.136 169 A HN 0.268 nan 8.150 nan 0.000 0.493 170 L N 1.840 123.072 121.223 0.015 0.000 2.281 170 L HA 0.289 4.672 4.340 0.071 0.000 0.285 170 L C -0.595 176.350 176.870 0.125 0.000 1.074 170 L CA -0.204 54.661 54.840 0.043 0.000 0.817 170 L CB 0.354 42.408 42.059 -0.009 0.000 1.168 170 L HN 0.662 nan 8.230 nan 0.000 0.434 171 F N 5.750 125.673 119.950 -0.044 0.000 2.371 171 F HA 0.523 5.093 4.527 0.071 0.000 0.363 171 F C -0.242 175.532 175.800 -0.044 0.000 1.122 171 F CA -1.240 56.734 58.000 -0.042 0.000 1.129 171 F CB 0.459 39.442 39.000 -0.028 0.000 1.173 171 F HN 0.212 nan 8.300 nan 0.000 0.489 172 I N 6.852 127.382 120.570 -0.066 0.000 2.389 172 I HA 0.376 4.589 4.170 0.071 0.000 0.288 172 I C -0.964 174.983 176.117 -0.284 0.000 0.999 172 I CA -0.862 60.325 61.300 -0.188 0.000 1.129 172 I CB 1.773 39.709 38.000 -0.105 0.000 1.288 172 I HN 0.174 nan 8.210 nan 0.000 0.444 173 V N 4.843 124.553 119.914 -0.341 0.000 2.495 173 V HA 0.239 4.401 4.120 0.071 0.000 0.298 173 V C -0.406 175.607 176.094 -0.135 0.000 1.031 173 V CA -0.619 61.496 62.300 -0.308 0.000 0.871 173 V CB 2.046 33.597 31.823 -0.453 0.000 0.988 173 V HN 0.662 nan 8.190 nan 0.000 0.432 174 D N 4.596 124.959 120.400 -0.062 0.000 2.393 174 D HA 0.346 5.028 4.640 0.071 0.000 0.232 174 D C 0.460 176.782 176.300 0.036 0.000 1.192 174 D CA -0.247 53.740 54.000 -0.022 0.000 0.882 174 D CB 1.598 42.387 40.800 -0.019 0.000 1.038 174 D HN 0.613 nan 8.370 nan 0.000 0.499 175 A N 3.783 126.646 122.820 0.070 0.000 2.684 175 A HA 0.226 4.588 4.320 0.071 0.000 0.288 175 A C 1.717 179.344 177.584 0.072 0.000 1.337 175 A CA -0.384 51.742 52.037 0.149 0.000 0.946 175 A CB -0.021 19.113 19.000 0.225 0.000 1.093 175 A HN 0.469 nan 8.150 nan 0.000 0.543 176 V N -0.310 119.601 119.914 -0.005 0.000 2.343 176 V HA -0.249 3.913 4.120 0.071 0.000 0.247 176 V C 2.821 178.871 176.094 -0.074 0.000 1.051 176 V CA 2.429 64.699 62.300 -0.049 0.000 1.036 176 V CB -0.468 31.287 31.823 -0.113 0.000 0.654 176 V HN 0.659 nan 8.190 nan 0.000 0.451 177 A N -0.195 122.562 122.820 -0.105 0.000 2.132 177 A HA -0.042 4.321 4.320 0.071 0.000 0.213 177 A C 2.265 179.805 177.584 -0.074 0.000 1.154 177 A CA 1.461 53.435 52.037 -0.104 0.000 0.753 177 A CB -0.363 18.550 19.000 -0.145 0.000 0.826 177 A HN 0.613 nan 8.150 nan 0.000 0.469 178 T N -3.136 111.386 114.554 -0.053 0.000 3.023 178 T HA 0.256 4.648 4.350 0.071 0.000 0.249 178 T C 0.618 175.291 174.700 -0.045 0.000 1.050 178 T CA -0.157 61.901 62.100 -0.069 0.000 1.088 178 T CB -0.375 68.436 68.868 -0.094 0.000 0.946 178 T HN 0.107 nan 8.240 nan 0.000 0.480 179 I N 3.041 123.598 120.570 -0.021 0.000 2.683 179 I HA 0.423 4.636 4.170 0.071 0.000 0.286 179 I C 1.507 177.578 176.117 -0.077 0.000 1.175 179 I CA 0.708 61.962 61.300 -0.077 0.000 1.429 179 I CB -0.137 37.759 38.000 -0.173 0.000 1.371 179 I HN 0.650 nan 8.210 nan 0.000 0.569 180 G N 4.315 113.104 108.800 -0.019 0.000 2.184 180 G HA2 -0.247 3.755 3.960 0.071 0.000 0.264 180 G HA3 -0.247 3.755 3.960 0.071 0.000 0.264 180 G C 0.788 175.698 174.900 0.017 0.000 0.975 180 G CA 0.579 45.703 45.100 0.040 0.000 0.642 180 G HN 1.294 nan 8.290 nan 0.000 0.536 181 G N -1.595 107.157 108.800 -0.079 0.000 2.775 181 G HA2 0.379 4.381 3.960 0.071 0.000 0.198 181 G HA3 0.379 4.381 3.960 0.071 0.000 0.198 181 G C 0.432 175.178 174.900 -0.257 0.000 1.121 181 G CA 1.044 45.883 45.100 -0.435 0.000 0.686 181 G HN 0.978 nan 8.290 nan 0.000 0.782 182 C N 0.576 119.666 119.300 -0.351 0.000 2.779 182 C HA 0.604 5.107 4.460 0.071 0.000 0.314 182 C C 0.088 174.487 174.990 -0.986 0.000 1.231 182 C CA -1.139 57.540 59.018 -0.564 0.000 1.652 182 C CB 1.954 29.530 27.740 -0.273 0.000 2.198 182 C HN 0.443 nan 8.230 nan 0.000 0.483 183 E N 0.838 120.390 120.200 -1.079 0.000 2.480 183 E HA 0.242 4.634 4.350 0.071 0.000 0.258 183 E C -0.591 175.879 176.600 -0.216 0.000 0.984 183 E CA 0.310 56.213 56.400 -0.828 0.000 0.930 183 E CB 0.694 30.257 29.700 -0.229 0.000 0.936 183 E HN 0.535 nan 8.360 nan 0.000 0.466 184 V N 4.031 123.790 119.914 -0.259 0.000 2.483 184 V HA 0.380 4.543 4.120 0.071 0.000 0.297 184 V C -1.263 174.490 176.094 -0.567 0.000 1.027 184 V CA -0.665 61.459 62.300 -0.293 0.000 0.855 184 V CB 1.360 33.196 31.823 0.022 0.000 0.995 184 V HN 0.577 nan 8.190 nan 0.000 0.424 185 K N 5.613 125.267 120.400 -1.244 0.000 2.579 185 K HA 0.314 4.676 4.320 0.071 0.000 0.225 185 K C 0.632 176.857 176.600 -0.625 0.000 0.992 185 K CA 0.021 55.725 56.287 -0.972 0.000 1.018 185 K CB 1.823 33.526 32.500 -1.329 0.000 1.249 185 K HN 0.722 nan 8.250 nan 0.000 0.489 186 V N 0.225 119.992 119.914 -0.245 0.000 2.358 186 V HA -0.221 3.942 4.120 0.071 0.000 0.246 186 V C 1.163 177.228 176.094 -0.048 0.000 1.047 186 V CA 1.816 64.056 62.300 -0.100 0.000 1.035 186 V CB -0.013 31.765 31.823 -0.075 0.000 0.658 186 V HN 0.503 nan 8.190 nan 0.000 0.452 187 D N 0.339 120.699 120.400 -0.066 0.000 2.084 187 D HA -0.140 4.542 4.640 0.071 0.000 0.196 187 D C 2.266 178.571 176.300 0.008 0.000 0.985 187 D CA 1.949 55.939 54.000 -0.017 0.000 0.826 187 D CB -0.348 40.441 40.800 -0.019 0.000 0.978 187 D HN 0.657 nan 8.370 nan 0.000 0.456 188 E N -0.689 119.475 120.200 -0.061 0.000 2.153 188 E HA -0.151 4.241 4.350 0.071 0.000 0.194 188 E C 1.163 177.909 176.600 0.245 0.000 0.988 188 E CA 0.641 57.052 56.400 0.018 0.000 0.811 188 E CB 0.017 29.663 29.700 -0.090 0.000 0.746 188 E HN 0.389 nan 8.360 nan 0.000 0.466 189 W N 0.318 121.646 121.300 0.045 0.000 3.316 189 W HA 0.163 4.865 4.660 0.070 0.000 0.327 189 W C 0.142 176.731 176.519 0.118 0.000 1.232 189 W CA -0.320 57.068 57.345 0.071 0.000 1.805 189 W CB 0.389 29.885 29.460 0.060 0.000 1.090 189 W HN -0.151 nan 8.180 nan 0.000 0.654 190 K N 0.026 120.593 120.400 0.277 0.000 3.096 190 K HA -0.222 4.140 4.320 0.071 0.000 0.266 190 K C -0.192 176.588 176.600 0.301 0.000 1.043 190 K CA 0.659 57.073 56.287 0.212 0.000 0.758 190 K CB -2.476 30.119 32.500 0.157 0.000 1.260 190 K HN 0.295 nan 8.250 nan 0.000 0.481 191 I N 1.040 121.759 120.570 0.248 0.000 2.416 191 I HA 0.016 4.228 4.170 0.071 0.000 0.288 191 I C 1.610 177.757 176.117 0.051 0.000 1.051 191 I CA -0.107 61.266 61.300 0.121 0.000 1.375 191 I CB 0.644 38.605 38.000 -0.064 0.000 1.407 191 I HN 0.058 nan 8.210 nan 0.000 0.516 192 D N 5.135 125.567 120.400 0.053 0.000 2.183 192 D HA 0.110 4.792 4.640 0.071 0.000 0.205 192 D C 0.509 176.800 176.300 -0.015 0.000 0.962 192 D CA 0.780 54.799 54.000 0.032 0.000 0.849 192 D CB 0.545 41.374 40.800 0.049 0.000 0.978 192 D HN 0.586 nan 8.370 nan 0.000 0.488 193 A N 0.132 122.898 122.820 -0.089 0.000 2.455 193 A HA 0.696 5.059 4.320 0.071 0.000 0.300 193 A C -1.375 176.077 177.584 -0.219 0.000 1.040 193 A CA -0.445 51.517 52.037 -0.124 0.000 0.697 193 A CB 2.132 21.055 19.000 -0.128 0.000 1.265 193 A HN 0.077 nan 8.150 nan 0.000 0.407 194 A N 1.429 124.068 122.820 -0.301 0.000 2.414 194 A HA 0.837 5.199 4.320 0.071 0.000 0.306 194 A C -1.198 176.206 177.584 -0.301 0.000 1.054 194 A CA -0.377 51.478 52.037 -0.303 0.000 0.724 194 A CB 0.817 19.615 19.000 -0.337 0.000 1.267 194 A HN 0.825 nan 8.150 nan 0.000 0.418 195 I N 1.330 121.839 120.570 -0.102 0.000 2.498 195 I HA 0.601 4.813 4.170 0.071 0.000 0.290 195 I C 0.777 176.971 176.117 0.128 0.000 1.032 195 I CA -0.018 61.266 61.300 -0.025 0.000 1.073 195 I CB 2.284 40.244 38.000 -0.066 0.000 1.251 195 I HN 0.757 nan 8.210 nan 0.000 0.426 196 G N 2.648 111.595 108.800 0.245 0.000 2.601 196 G HA2 0.817 4.819 3.960 0.071 0.000 0.317 196 G HA3 0.817 4.819 3.960 0.071 0.000 0.317 196 G C -0.616 174.318 174.900 0.058 0.000 1.246 196 G CA -0.757 44.437 45.100 0.157 0.000 1.012 196 G HN 0.819 nan 8.290 nan 0.000 0.494 197 G N -2.336 106.472 108.800 0.014 0.000 2.658 197 G HA2 0.498 4.501 3.960 0.071 0.000 0.292 197 G HA3 0.498 4.501 3.960 0.071 0.000 0.292 197 G C 0.565 175.468 174.900 0.005 0.000 1.320 197 G CA 0.519 45.623 45.100 0.008 0.000 0.933 197 G HN 0.867 nan 8.290 nan 0.000 0.476 198 T N -2.229 112.338 114.554 0.022 0.000 3.040 198 T HA -0.003 4.389 4.350 0.071 0.000 0.252 198 T C 1.676 176.395 174.700 0.032 0.000 1.064 198 T CA 0.993 63.109 62.100 0.027 0.000 1.110 198 T CB 0.163 69.059 68.868 0.047 0.000 0.921 198 T HN 0.508 nan 8.240 nan 0.000 0.480 199 Q N 1.186 121.006 119.800 0.034 0.000 2.320 199 Q HA 0.272 4.654 4.340 0.071 0.000 0.201 199 Q C 0.679 176.705 176.000 0.044 0.000 0.910 199 Q CA 0.125 55.954 55.803 0.044 0.000 0.946 199 Q CB 0.115 28.881 28.738 0.047 0.000 1.062 199 Q HN 0.440 nan 8.270 nan 0.000 0.503 200 K N -0.021 120.398 120.400 0.031 0.000 4.253 200 K HA 0.249 4.611 4.320 0.071 0.000 0.209 200 K C 1.684 178.318 176.600 0.057 0.000 1.106 200 K CA 0.171 56.477 56.287 0.032 0.000 1.876 200 K CB -0.188 32.309 32.500 -0.005 0.000 2.732 200 K HN 0.010 nan 8.250 nan 0.000 0.648 201 C N 2.008 121.334 119.300 0.043 0.000 2.409 201 C HA -0.018 4.485 4.460 0.071 0.000 0.288 201 C C 2.456 177.496 174.990 0.084 0.000 1.395 201 C CA 0.599 59.663 59.018 0.076 0.000 1.792 201 C CB -1.206 26.522 27.740 -0.020 0.000 1.847 201 C HN 0.404 nan 8.230 nan 0.000 0.534 202 L N 0.311 121.560 121.223 0.043 0.000 2.395 202 L HA -0.019 4.364 4.340 0.071 0.000 0.218 202 L C 1.441 178.349 176.870 0.064 0.000 1.130 202 L CA 0.521 55.384 54.840 0.038 0.000 0.826 202 L CB -0.601 41.457 42.059 -0.000 0.000 0.941 202 L HN 0.246 nan 8.230 nan 0.000 0.451 203 S N -0.113 115.635 115.700 0.080 0.000 3.631 203 S HA -0.119 4.393 4.470 0.071 0.000 0.366 203 S C -0.045 174.588 174.600 0.056 0.000 0.993 203 S CA 0.079 58.332 58.200 0.088 0.000 1.167 203 S CB -1.240 62.041 63.200 0.136 0.000 0.909 203 S HN 0.178 nan 8.310 nan 0.000 0.478 204 V N 1.581 121.525 119.914 0.050 0.000 2.513 204 V HA 0.417 4.579 4.120 0.071 0.000 0.299 204 V C -2.040 174.086 176.094 0.053 0.000 1.035 204 V CA -2.179 60.149 62.300 0.048 0.000 0.889 204 V CB 1.776 33.628 31.823 0.050 0.000 0.988 204 V HN 0.023 nan 8.190 nan 0.000 0.440 205 P HA 0.023 nan 4.420 nan 0.000 0.264 205 P C -0.076 177.262 177.300 0.063 0.000 1.179 205 P CA 0.284 63.418 63.100 0.058 0.000 0.763 205 P CB 0.236 31.972 31.700 0.060 0.000 0.806 206 S N 1.735 117.472 115.700 0.061 0.000 2.589 206 S HA 0.437 4.950 4.470 0.071 0.000 0.265 206 S C 1.220 175.865 174.600 0.075 0.000 1.342 206 S CA 0.230 58.469 58.200 0.064 0.000 1.005 206 S CB 0.038 63.275 63.200 0.061 0.000 0.909 206 S HN 0.943 nan 8.310 nan 0.000 0.555 207 G N -0.184 108.666 108.800 0.083 0.000 2.143 207 G HA2 -0.137 3.866 3.960 0.071 0.000 0.175 207 G HA3 -0.137 3.866 3.960 0.071 0.000 0.175 207 G C -0.427 174.547 174.900 0.123 0.000 1.004 207 G CA -0.041 45.120 45.100 0.102 0.000 0.671 207 G HN 0.664 nan 8.290 nan 0.000 0.512 208 M N -0.327 119.340 119.600 0.111 0.000 2.569 208 M HA 0.661 5.183 4.480 0.071 0.000 0.279 208 M C -1.196 175.160 176.300 0.093 0.000 1.253 208 M CA -0.418 54.957 55.300 0.126 0.000 0.867 208 M CB 2.496 35.181 32.600 0.142 0.000 1.727 208 M HN 0.735 nan 8.290 nan 0.000 0.467 209 A N 3.109 125.981 122.820 0.087 0.000 2.545 209 A HA 0.741 5.104 4.320 0.071 0.000 0.300 209 A C -2.842 174.761 177.584 0.031 0.000 1.252 209 A CA -1.423 50.645 52.037 0.051 0.000 0.753 209 A CB 0.320 19.338 19.000 0.030 0.000 1.144 209 A HN 0.307 nan 8.150 nan 0.000 0.457 210 P HA 0.383 nan 4.420 nan 0.000 0.271 210 P C -0.338 177.012 177.300 0.084 0.000 1.220 210 P CA 0.277 63.417 63.100 0.067 0.000 0.768 210 P CB 0.571 32.357 31.700 0.142 0.000 0.848 211 I N -0.985 119.494 120.570 -0.151 0.000 2.892 211 I HA 0.844 5.057 4.170 0.071 0.000 0.306 211 I C -0.777 175.010 176.117 -0.550 0.000 1.078 211 I CA -0.759 60.342 61.300 -0.332 0.000 1.032 211 I CB 2.793 40.600 38.000 -0.321 0.000 1.229 211 I HN 0.161 nan 8.210 nan 0.000 0.435 212 T N 2.812 116.959 114.554 -0.679 0.000 2.900 212 T HA 0.769 5.161 4.350 0.071 0.000 0.303 212 T C -1.723 172.805 174.700 -0.287 0.000 1.142 212 T CA -0.412 61.325 62.100 -0.605 0.000 1.007 212 T CB 1.535 69.922 68.868 -0.802 0.000 1.156 212 T HN 0.812 nan 8.240 nan 0.000 0.490 213 Y N 1.331 121.520 120.300 -0.186 0.000 2.677 213 Y HA 0.691 5.283 4.550 0.070 0.000 0.334 213 Y C -0.667 175.277 175.900 0.074 0.000 1.196 213 Y CA -1.500 56.531 58.100 -0.115 0.000 1.059 213 Y CB 0.320 38.673 38.460 -0.178 0.000 1.315 213 Y HN 0.676 nan 8.280 nan 0.000 0.455 214 N N -0.108 118.740 118.700 0.246 0.000 2.566 214 N HA 0.192 4.974 4.740 0.071 0.000 0.299 214 N C 0.608 176.230 175.510 0.186 0.000 1.277 214 N CA -0.081 53.122 53.050 0.255 0.000 0.965 214 N CB 0.567 39.142 38.487 0.147 0.000 1.142 214 N HN 0.983 nan 8.380 nan 0.000 0.596 215 E N -0.377 119.953 120.200 0.217 0.000 2.152 215 E HA -0.118 4.274 4.350 0.071 0.000 0.192 215 E C 1.348 177.936 176.600 -0.020 0.000 0.983 215 E CA 0.544 57.001 56.400 0.096 0.000 0.818 215 E CB 0.071 29.917 29.700 0.244 0.000 0.758 215 E HN 0.434 nan 8.360 nan 0.000 0.467 216 R N 0.417 120.926 120.500 0.015 0.000 2.094 216 R HA -0.149 4.234 4.340 0.071 0.000 0.239 216 R C 2.489 178.743 176.300 -0.075 0.000 1.137 216 R CA 1.761 57.850 56.100 -0.018 0.000 0.943 216 R CB -0.683 29.620 30.300 0.004 0.000 0.850 216 R HN 0.175 nan 8.270 nan 0.000 0.433 217 V N 1.120 120.982 119.914 -0.087 0.000 2.343 217 V HA -0.231 3.931 4.120 0.071 0.000 0.247 217 V C 2.553 178.455 176.094 -0.320 0.000 1.051 217 V CA 1.946 64.126 62.300 -0.200 0.000 1.036 217 V CB -0.811 30.875 31.823 -0.229 0.000 0.654 217 V HN 0.407 nan 8.190 nan 0.000 0.451 218 A N -0.014 122.596 122.820 -0.349 0.000 1.898 218 A HA -0.219 4.143 4.320 0.071 0.000 0.216 218 A C 1.972 179.372 177.584 -0.307 0.000 1.181 218 A CA 1.859 53.585 52.037 -0.518 0.000 0.620 218 A CB -0.604 17.644 19.000 -1.254 0.000 0.819 218 A HN 0.531 nan 8.150 nan 0.000 0.442 219 D N -0.149 120.130 120.400 -0.202 0.000 2.144 219 D HA -0.107 4.575 4.640 0.071 0.000 0.199 219 D C 1.983 178.221 176.300 -0.103 0.000 0.984 219 D CA 1.353 55.288 54.000 -0.108 0.000 0.834 219 D CB -0.451 40.315 40.800 -0.057 0.000 0.955 219 D HN 0.225 nan 8.370 nan 0.000 0.465 220 V N 1.118 120.958 119.914 -0.125 0.000 2.427 220 V HA -0.183 3.980 4.120 0.071 0.000 0.248 220 V C 2.451 178.469 176.094 -0.126 0.000 1.051 220 V CA 0.976 63.209 62.300 -0.112 0.000 1.048 220 V CB -0.257 31.493 31.823 -0.121 0.000 0.666 220 V HN 0.210 nan 8.190 nan 0.000 0.456 221 I N 0.361 120.823 120.570 -0.180 0.000 2.252 221 I HA -0.178 4.035 4.170 0.071 0.000 0.245 221 I C 2.661 178.716 176.117 -0.103 0.000 1.102 221 I CA 1.338 62.535 61.300 -0.170 0.000 1.385 221 I CB -0.591 37.256 38.000 -0.255 0.000 1.064 221 I HN 0.289 nan 8.210 nan 0.000 0.414 222 A N 0.961 123.724 122.820 -0.095 0.000 1.933 222 A HA -0.114 4.248 4.320 0.071 0.000 0.218 222 A C 2.407 179.973 177.584 -0.029 0.000 1.175 222 A CA 1.587 53.598 52.037 -0.044 0.000 0.628 222 A CB -0.706 18.276 19.000 -0.030 0.000 0.814 222 A HN 0.421 nan 8.150 nan 0.000 0.444 223 A N -0.899 121.898 122.820 -0.038 0.000 2.259 223 A HA 0.094 4.457 4.320 0.071 0.000 0.212 223 A C 1.240 178.813 177.584 -0.018 0.000 1.178 223 A CA 0.623 52.646 52.037 -0.024 0.000 0.734 223 A CB -0.234 18.750 19.000 -0.027 0.000 0.774 223 A HN 0.593 nan 8.150 nan 0.000 0.481 244 R N 2.218 122.728 120.500 0.015 0.000 2.446 244 R HA 0.172 4.554 4.340 0.071 0.000 0.314 244 R C -2.061 174.253 176.300 0.024 0.000 1.003 244 R CA -0.711 55.403 56.100 0.023 0.000 1.018 244 R CB -0.085 30.230 30.300 0.025 0.000 0.945 244 R HN 0.292 nan 8.270 nan 0.000 0.419 245 P HA -0.026 nan 4.420 nan 0.000 0.272 245 P C -0.192 177.134 177.300 0.044 0.000 1.223 245 P CA 0.008 63.129 63.100 0.036 0.000 0.784 245 P CB 0.601 32.329 31.700 0.046 0.000 0.923 246 I N 1.478 122.068 120.570 0.034 0.000 2.752 246 I HA -0.101 4.111 4.170 0.071 0.000 0.289 246 I C 1.929 178.104 176.117 0.097 0.000 1.197 246 I CA 0.601 61.923 61.300 0.037 0.000 1.432 246 I CB -0.264 37.737 38.000 0.002 0.000 1.359 246 I HN 0.382 nan 8.210 nan 0.000 0.571 247 T N 2.892 117.545 114.554 0.164 0.000 2.708 247 T HA -0.159 4.234 4.350 0.071 0.000 0.266 247 T C 1.060 175.888 174.700 0.214 0.000 1.037 247 T CA 1.146 63.379 62.100 0.221 0.000 1.146 247 T CB -0.059 69.013 68.868 0.341 0.000 0.865 247 T HN 0.627 nan 8.240 nan 0.000 0.435 248 S N 1.382 117.243 115.700 0.269 0.000 2.455 248 S HA 0.138 4.651 4.470 0.071 0.000 0.278 248 S C 1.128 175.819 174.600 0.153 0.000 1.216 248 S CA -0.579 57.750 58.200 0.214 0.000 1.055 248 S CB 0.358 63.758 63.200 0.333 0.000 0.939 248 S HN 0.396 nan 8.310 nan 0.000 0.494 249 N N 4.431 123.204 118.700 0.121 0.000 2.084 249 N HA -0.205 4.578 4.740 0.071 0.000 0.190 249 N C 1.511 177.169 175.510 0.246 0.000 1.030 249 N CA 1.938 55.079 53.050 0.152 0.000 0.849 249 N CB -0.408 38.141 38.487 0.104 0.000 1.012 249 N HN 0.820 nan 8.380 nan 0.000 0.423 250 Y N -0.520 119.753 120.300 -0.045 0.000 2.242 250 Y HA -0.029 4.562 4.550 0.070 0.000 0.291 250 Y C 0.708 176.584 175.900 -0.040 0.000 1.137 250 Y CA 1.349 59.380 58.100 -0.116 0.000 1.181 250 Y CB -0.197 37.990 38.460 -0.454 0.000 0.989 250 Y HN 0.069 nan 8.280 nan 0.000 0.527 251 F N 0.279 120.348 119.950 0.198 0.000 2.664 251 F HA 0.127 4.696 4.527 0.070 0.000 0.301 251 F C 0.495 176.277 175.800 -0.031 0.000 1.126 251 F CA -0.570 57.456 58.000 0.044 0.000 1.373 251 F CB -0.744 38.302 39.000 0.076 0.000 1.042 251 F HN -0.065 nan 8.300 nan 0.000 0.535 252 D N 1.427 121.891 120.400 0.106 0.000 2.416 252 D HA 0.053 4.735 4.640 0.071 0.000 0.240 252 D C 1.389 177.662 176.300 -0.045 0.000 1.250 252 D CA 0.234 54.252 54.000 0.030 0.000 0.967 252 D CB 0.313 41.153 40.800 0.065 0.000 1.059 252 D HN 0.238 nan 8.370 nan 0.000 0.512 253 L N 2.272 123.486 121.223 -0.015 0.000 2.261 253 L HA -0.159 4.223 4.340 0.071 0.000 0.216 253 L C 2.312 179.222 176.870 0.065 0.000 1.114 253 L CA 0.576 55.446 54.840 0.049 0.000 0.777 253 L CB -0.374 41.675 42.059 -0.017 0.000 0.910 253 L HN 0.303 nan 8.230 nan 0.000 0.440 254 S N -0.478 115.225 115.700 0.005 0.000 2.383 254 S HA -0.184 4.329 4.470 0.071 0.000 0.227 254 S C 1.940 176.568 174.600 0.047 0.000 1.026 254 S CA 1.249 59.464 58.200 0.025 0.000 0.981 254 S CB 0.058 63.262 63.200 0.007 0.000 0.818 254 S HN 0.504 nan 8.310 nan 0.000 0.472 255 Q N 0.003 119.806 119.800 0.005 0.000 2.163 255 Q HA 0.146 4.528 4.340 0.071 0.000 0.198 255 Q C 2.201 178.177 176.000 -0.040 0.000 0.954 255 Q CA 0.851 56.656 55.803 0.004 0.000 0.851 255 Q CB -0.195 28.554 28.738 0.018 0.000 0.928 255 Q HN 0.463 nan 8.270 nan 0.000 0.459 256 L N 1.432 122.566 121.223 -0.148 0.000 2.191 256 L HA -0.208 4.175 4.340 0.071 0.000 0.212 256 L C 2.400 179.337 176.870 0.113 0.000 1.103 256 L CA 1.263 56.109 54.840 0.010 0.000 0.769 256 L CB -0.404 41.695 42.059 0.067 0.000 0.908 256 L HN 0.344 nan 8.230 nan 0.000 0.438 257 E N -0.734 119.544 120.200 0.130 0.000 2.152 257 E HA -0.213 4.179 4.350 0.071 0.000 0.192 257 E C 1.142 177.841 176.600 0.164 0.000 0.983 257 E CA 1.209 57.707 56.400 0.163 0.000 0.818 257 E CB -0.210 29.706 29.700 0.362 0.000 0.758 257 E HN 0.393 nan 8.360 nan 0.000 0.467 258 D N 0.143 120.634 120.400 0.153 0.000 2.234 258 D HA -0.098 4.584 4.640 0.071 0.000 0.205 258 D C 1.492 177.857 176.300 0.107 0.000 0.962 258 D CA 0.586 54.660 54.000 0.123 0.000 0.855 258 D CB -0.265 40.604 40.800 0.114 0.000 0.951 258 D HN 0.228 nan 8.370 nan 0.000 0.500 259 Y N -0.697 119.632 120.300 0.049 0.000 2.128 259 Y HA -0.171 4.421 4.550 0.070 0.000 0.284 259 Y C 0.831 176.654 175.900 -0.129 0.000 1.154 259 Y CA 1.356 59.450 58.100 -0.011 0.000 1.149 259 Y CB -0.072 38.414 38.460 0.043 0.000 0.976 259 Y HN -0.043 nan 8.280 nan 0.000 0.505 260 W N 1.401 122.683 121.300 -0.030 0.000 2.824 260 W HA 0.338 5.039 4.660 0.069 0.000 0.435 260 W C -0.039 176.404 176.519 -0.127 0.000 0.765 260 W CA 0.364 57.631 57.345 -0.131 0.000 2.346 260 W CB -0.060 29.174 29.460 -0.377 0.000 1.275 260 W HN -0.021 nan 8.180 nan 0.000 0.831 261 S N -2.966 112.756 115.700 0.036 0.000 2.757 261 S HA 0.256 4.768 4.470 0.071 0.000 0.285 261 S C 0.612 175.195 174.600 -0.028 0.000 1.196 261 S CA -0.767 57.443 58.200 0.016 0.000 0.856 261 S CB 1.386 64.608 63.200 0.037 0.000 1.212 261 S HN -0.044 nan 8.310 nan 0.000 0.516 262 E N 0.857 121.045 120.200 -0.020 0.000 2.136 262 E HA -0.172 4.221 4.350 0.071 0.000 0.202 262 E C 1.845 178.419 176.600 -0.042 0.000 1.019 262 E CA 1.906 58.288 56.400 -0.030 0.000 0.819 262 E CB -0.305 29.384 29.700 -0.019 0.000 0.739 262 E HN 0.509 nan 8.360 nan 0.000 0.458 263 R N -0.084 120.397 120.500 -0.031 0.000 2.276 263 R HA 0.102 4.484 4.340 0.071 0.000 0.203 263 R C -0.124 176.133 176.300 -0.072 0.000 1.017 263 R CA 0.104 56.181 56.100 -0.038 0.000 1.010 263 R CB 0.130 30.425 30.300 -0.008 0.000 0.900 263 R HN -0.028 nan 8.270 nan 0.000 0.469 264 R N 0.800 121.239 120.500 -0.102 0.000 3.158 264 R HA -0.191 4.191 4.340 0.071 0.000 0.244 264 R C -0.595 175.647 176.300 -0.096 0.000 0.900 264 R CA 0.269 56.270 56.100 -0.165 0.000 0.618 264 R CB -2.443 27.776 30.300 -0.135 0.000 1.061 264 R HN 0.167 nan 8.270 nan 0.000 0.471 265 L N 1.240 122.458 121.223 -0.007 0.000 2.584 265 L HA 0.016 4.398 4.340 0.071 0.000 0.272 265 L C 0.891 177.936 176.870 0.291 0.000 1.195 265 L CA 0.367 55.279 54.840 0.120 0.000 0.920 265 L CB 0.240 42.401 42.059 0.171 0.000 1.173 265 L HN 0.238 nan 8.230 nan 0.000 0.489 266 N N 2.991 121.850 118.700 0.264 0.000 2.670 266 N HA -0.088 4.694 4.740 0.071 0.000 0.296 266 N C 1.015 176.736 175.510 0.351 0.000 1.216 266 N CA 0.386 53.679 53.050 0.405 0.000 1.123 266 N CB -0.046 38.632 38.487 0.319 0.000 1.459 266 N HN 0.703 nan 8.380 nan 0.000 0.509 267 H N 1.792 121.085 119.070 0.372 0.000 2.465 267 H HA 0.009 4.608 4.556 0.070 0.000 0.289 267 H C -0.489 174.937 175.328 0.163 0.000 1.022 267 H CA 1.143 57.327 56.048 0.227 0.000 1.340 267 H CB 0.337 30.244 29.762 0.242 0.000 1.437 267 H HN 0.795 nan 8.280 nan 0.000 0.539 268 H N -3.038 115.934 119.070 -0.164 0.000 3.024 268 H HA 0.259 4.857 4.556 0.070 0.000 0.324 268 H C -1.267 173.971 175.328 -0.149 0.000 1.347 268 H CA -0.672 55.256 56.048 -0.201 0.000 1.182 268 H CB 0.343 29.966 29.762 -0.231 0.000 1.889 268 H HN -0.157 nan 8.280 nan 0.000 0.528 269 T N 2.360 116.808 114.554 -0.176 0.000 2.775 269 T HA 0.054 4.447 4.350 0.071 0.000 0.287 269 T C 0.272 174.859 174.700 -0.189 0.000 0.909 269 T CA -0.077 61.893 62.100 -0.217 0.000 1.081 269 T CB 0.026 68.817 68.868 -0.127 0.000 0.891 269 T HN 0.560 nan 8.240 nan 0.000 0.544 270 E N 2.681 122.690 120.200 -0.318 0.000 2.508 270 E HA 0.168 4.561 4.350 0.071 0.000 0.266 270 E C 0.044 176.688 176.600 0.073 0.000 1.010 270 E CA -0.037 56.368 56.400 0.008 0.000 0.955 270 E CB 0.306 30.169 29.700 0.270 0.000 0.946 270 E HN 0.681 nan 8.360 nan 0.000 0.454 271 A N 4.274 127.214 122.820 0.199 0.000 2.437 271 A HA 0.195 4.558 4.320 0.071 0.000 0.303 271 A C 1.120 178.763 177.584 0.099 0.000 1.324 271 A CA 0.063 52.170 52.037 0.116 0.000 0.983 271 A CB -0.087 19.008 19.000 0.158 0.000 1.142 271 A HN 0.761 nan 8.150 nan 0.000 0.541 272 T N 2.040 116.535 114.554 -0.099 0.000 2.622 272 T HA -0.155 4.238 4.350 0.071 0.000 0.266 272 T C 1.962 176.447 174.700 -0.360 0.000 1.047 272 T CA 2.479 64.421 62.100 -0.264 0.000 1.159 272 T CB -0.277 68.281 68.868 -0.517 0.000 0.863 272 T HN 0.648 nan 8.240 nan 0.000 0.422 273 T N 2.132 116.518 114.554 -0.281 0.000 2.821 273 T HA 0.044 4.437 4.350 0.071 0.000 0.267 273 T C 2.013 176.719 174.700 0.010 0.000 1.046 273 T CA 0.779 62.766 62.100 -0.188 0.000 1.139 273 T CB -0.218 68.630 68.868 -0.033 0.000 0.871 273 T HN 0.130 nan 8.240 nan 0.000 0.454 274 M N 0.647 120.279 119.600 0.053 0.000 2.229 274 M HA 0.098 4.620 4.480 0.071 0.000 0.264 274 M C 2.183 178.578 176.300 0.158 0.000 1.063 274 M CA 0.874 56.243 55.300 0.115 0.000 1.114 274 M CB -1.188 31.489 32.600 0.128 0.000 1.387 274 M HN 0.217 nan 8.290 nan 0.000 0.420 275 L N -0.406 120.927 121.223 0.183 0.000 2.056 275 L HA -0.166 4.216 4.340 0.071 0.000 0.207 275 L C 2.152 179.178 176.870 0.261 0.000 1.078 275 L CA 1.737 56.712 54.840 0.226 0.000 0.749 275 L CB -0.941 41.270 42.059 0.253 0.000 0.901 275 L HN 0.138 nan 8.230 nan 0.000 0.433 276 Y N 0.134 120.535 120.300 0.169 0.000 2.081 276 Y HA -0.270 4.321 4.550 0.069 0.000 0.280 276 Y C 2.666 178.615 175.900 0.081 0.000 1.163 276 Y CA 1.020 59.189 58.100 0.115 0.000 1.135 276 Y CB -1.638 36.889 38.460 0.111 0.000 0.970 276 Y HN 0.318 nan 8.280 nan 0.000 0.498 277 A N -0.411 122.563 122.820 0.257 0.000 1.898 277 A HA -0.144 4.218 4.320 0.071 0.000 0.216 277 A C 2.324 179.978 177.584 0.117 0.000 1.181 277 A CA 1.545 53.674 52.037 0.155 0.000 0.620 277 A CB -1.096 17.979 19.000 0.125 0.000 0.819 277 A HN 0.379 nan 8.150 nan 0.000 0.442 278 L N -0.243 121.056 121.223 0.126 0.000 1.994 278 L HA -0.134 4.249 4.340 0.071 0.000 0.208 278 L C 2.446 179.363 176.870 0.079 0.000 1.071 278 L CA 2.193 57.090 54.840 0.095 0.000 0.745 278 L CB -0.699 41.426 42.059 0.110 0.000 0.892 278 L HN 0.383 nan 8.230 nan 0.000 0.431 279 R N -0.005 120.557 120.500 0.104 0.000 2.133 279 R HA -0.211 4.171 4.340 0.071 0.000 0.245 279 R C 2.081 178.413 176.300 0.053 0.000 1.137 279 R CA 2.187 58.335 56.100 0.080 0.000 0.947 279 R CB -0.575 29.788 30.300 0.105 0.000 0.865 279 R HN 0.513 nan 8.270 nan 0.000 0.437 280 E N -0.992 119.245 120.200 0.061 0.000 2.072 280 E HA -0.097 4.295 4.350 0.071 0.000 0.191 280 E C 1.942 178.557 176.600 0.025 0.000 0.985 280 E CA 1.235 57.655 56.400 0.033 0.000 0.801 280 E CB -0.498 29.218 29.700 0.027 0.000 0.750 280 E HN 0.581 nan 8.360 nan 0.000 0.452 281 G N 1.224 110.044 108.800 0.033 0.000 2.418 281 G HA2 -0.208 3.794 3.960 0.071 0.000 0.217 281 G HA3 -0.208 3.794 3.960 0.071 0.000 0.217 281 G C 1.831 176.739 174.900 0.013 0.000 1.158 281 G CA 1.036 46.151 45.100 0.025 0.000 0.771 281 G HN 0.196 nan 8.290 nan 0.000 0.545 282 V N 0.881 120.798 119.914 0.005 0.000 2.427 282 V HA -0.114 4.048 4.120 0.071 0.000 0.248 282 V C 2.710 178.796 176.094 -0.013 0.000 1.051 282 V CA 1.909 64.200 62.300 -0.016 0.000 1.048 282 V CB -0.503 31.305 31.823 -0.025 0.000 0.666 282 V HN 0.441 nan 8.190 nan 0.000 0.456 283 R N 0.315 120.814 120.500 -0.002 0.000 2.105 283 R HA -0.135 4.247 4.340 0.071 0.000 0.239 283 R C 2.205 178.501 176.300 -0.007 0.000 1.135 283 R CA 1.599 57.696 56.100 -0.006 0.000 0.967 283 R CB -0.277 30.023 30.300 -0.001 0.000 0.861 283 R HN 0.466 nan 8.270 nan 0.000 0.442 284 L N 0.563 121.787 121.223 0.002 0.000 2.093 284 L HA -0.120 4.262 4.340 0.071 0.000 0.208 284 L C 2.635 179.510 176.870 0.008 0.000 1.085 284 L CA 1.032 55.879 54.840 0.011 0.000 0.755 284 L CB -0.628 41.446 42.059 0.025 0.000 0.904 284 L HN 0.207 nan 8.230 nan 0.000 0.435 285 V N -0.188 119.726 119.914 0.000 0.000 2.343 285 V HA -0.247 3.916 4.120 0.071 0.000 0.247 285 V C 2.345 178.410 176.094 -0.049 0.000 1.051 285 V CA 1.592 63.882 62.300 -0.017 0.000 1.036 285 V CB -0.181 31.627 31.823 -0.024 0.000 0.654 285 V HN 0.265 nan 8.190 nan 0.000 0.451 286 L N 0.467 121.661 121.223 -0.047 0.000 2.217 286 L HA 0.002 4.384 4.340 0.071 0.000 0.211 286 L C 2.602 179.444 176.870 -0.046 0.000 1.107 286 L CA 1.870 56.676 54.840 -0.057 0.000 0.783 286 L CB -1.333 40.699 42.059 -0.046 0.000 0.919 286 L HN 0.514 nan 8.230 nan 0.000 0.442 287 E N -0.777 119.405 120.200 -0.029 0.000 2.107 287 E HA -0.221 4.172 4.350 0.071 0.000 0.191 287 E C 1.905 178.491 176.600 -0.024 0.000 0.982 287 E CA 0.788 57.175 56.400 -0.022 0.000 0.809 287 E CB 0.059 29.753 29.700 -0.010 0.000 0.756 287 E HN 0.521 nan 8.360 nan 0.000 0.459 288 E N 0.592 120.779 120.200 -0.023 0.000 2.077 288 E HA -0.099 4.294 4.350 0.071 0.000 0.193 288 E C 0.317 176.881 176.600 -0.059 0.000 0.989 288 E CA 0.899 57.284 56.400 -0.025 0.000 0.800 288 E CB 0.107 29.805 29.700 -0.004 0.000 0.746 288 E HN 0.208 nan 8.360 nan 0.000 0.452 289 G N -0.373 108.371 108.800 -0.093 0.000 3.355 289 G HA2 -0.179 3.823 3.960 0.071 0.000 0.686 289 G HA3 -0.179 3.823 3.960 0.071 0.000 0.686 289 G C 0.201 174.950 174.900 -0.252 0.000 1.097 289 G CA -0.141 44.877 45.100 -0.137 0.000 0.881 289 G HN 0.177 nan 8.290 nan 0.000 0.550 290 L N 1.211 122.226 121.223 -0.346 0.000 1.970 290 L HA -0.125 4.257 4.340 0.071 0.000 0.212 290 L C 2.866 179.065 176.870 -1.120 0.000 1.071 290 L CA 2.398 56.801 54.840 -0.729 0.000 0.751 290 L CB -0.325 41.413 42.059 -0.536 0.000 0.889 290 L HN 0.797 nan 8.230 nan 0.000 0.432 291 E N -0.473 119.380 120.200 -0.577 0.000 2.077 291 E HA -0.180 4.213 4.350 0.071 0.000 0.193 291 E C 2.049 178.540 176.600 -0.181 0.000 0.989 291 E CA 1.875 58.090 56.400 -0.309 0.000 0.800 291 E CB -0.081 29.576 29.700 -0.071 0.000 0.746 291 E HN 0.375 nan 8.360 nan 0.000 0.452 292 T N 0.073 114.535 114.554 -0.153 0.000 2.635 292 T HA -0.242 4.151 4.350 0.071 0.000 0.267 292 T C 1.856 176.534 174.700 -0.037 0.000 1.040 292 T CA 1.651 63.709 62.100 -0.070 0.000 1.156 292 T CB -0.279 68.553 68.868 -0.060 0.000 0.863 292 T HN 0.145 nan 8.240 nan 0.000 0.430 293 R N -0.056 120.375 120.500 -0.115 0.000 2.091 293 R HA -0.109 4.273 4.340 0.071 0.000 0.238 293 R C 2.123 178.552 176.300 0.215 0.000 1.136 293 R CA 1.575 57.690 56.100 0.025 0.000 0.959 293 R CB -0.369 29.894 30.300 -0.061 0.000 0.856 293 R HN 0.326 nan 8.270 nan 0.000 0.437 294 F N 0.929 120.940 119.950 0.101 0.000 2.171 294 F HA -0.096 4.472 4.527 0.069 0.000 0.300 294 F C 2.370 178.255 175.800 0.140 0.000 1.090 294 F CA 1.358 59.410 58.000 0.087 0.000 1.293 294 F CB -1.102 37.921 39.000 0.039 0.000 1.013 294 F HN 0.172 nan 8.300 nan 0.000 0.486 295 E N 0.778 121.138 120.200 0.267 0.000 2.110 295 E HA -0.194 4.198 4.350 0.071 0.000 0.193 295 E C 2.395 179.104 176.600 0.181 0.000 0.988 295 E CA 1.072 57.579 56.400 0.178 0.000 0.804 295 E CB -0.284 29.472 29.700 0.093 0.000 0.745 295 E HN 0.076 nan 8.360 nan 0.000 0.458 296 R N -0.434 120.184 120.500 0.197 0.000 2.096 296 R HA -0.158 4.225 4.340 0.071 0.000 0.235 296 R C 1.746 178.192 176.300 0.244 0.000 1.127 296 R CA 1.831 58.053 56.100 0.203 0.000 0.968 296 R CB -0.536 29.875 30.300 0.186 0.000 0.861 296 R HN 0.391 nan 8.270 nan 0.000 0.440 297 H N -0.211 118.990 119.070 0.218 0.000 2.357 297 H HA 0.036 4.636 4.556 0.073 0.000 0.301 297 H C 2.291 177.715 175.328 0.160 0.000 1.082 297 H CA 1.903 58.074 56.048 0.204 0.000 1.342 297 H CB 0.012 29.883 29.762 0.181 0.000 1.389 297 H HN 0.147 nan 8.280 nan 0.000 0.511 298 R N -0.457 120.194 120.500 0.252 0.000 2.091 298 R HA -0.182 4.201 4.340 0.071 0.000 0.238 298 R C 2.212 178.577 176.300 0.110 0.000 1.136 298 R CA 1.511 57.703 56.100 0.154 0.000 0.959 298 R CB -0.524 29.858 30.300 0.137 0.000 0.856 298 R HN 0.574 nan 8.270 nan 0.000 0.437 299 H N 0.141 119.195 119.070 -0.026 0.000 2.289 299 H HA -0.171 4.427 4.556 0.071 0.000 0.296 299 H C 1.818 177.025 175.328 -0.202 0.000 1.091 299 H CA 1.688 57.647 56.048 -0.149 0.000 1.274 299 H CB 0.102 29.728 29.762 -0.226 0.000 1.364 299 H HN 0.351 nan 8.280 nan 0.000 0.490 300 H N 0.180 119.213 119.070 -0.061 0.000 2.423 300 H HA -0.100 4.504 4.556 0.081 0.000 0.297 300 H C 2.285 177.561 175.328 -0.088 0.000 1.075 300 H CA 1.172 57.159 56.048 -0.102 0.000 1.342 300 H CB -0.131 29.620 29.762 -0.019 0.000 1.395 300 H HN 0.630 nan 8.280 nan 0.000 0.530 301 E N 1.155 121.388 120.200 0.054 0.000 2.085 301 E HA -0.148 4.244 4.350 0.071 0.000 0.194 301 E C 2.318 178.900 176.600 -0.030 0.000 0.994 301 E CA 0.997 57.417 56.400 0.032 0.000 0.801 301 E CB 0.074 29.811 29.700 0.061 0.000 0.743 301 E HN 0.360 nan 8.360 nan 0.000 0.453 302 A N 1.340 124.116 122.820 -0.073 0.000 1.873 302 A HA -0.032 4.330 4.320 0.071 0.000 0.215 302 A C 2.446 179.922 177.584 -0.180 0.000 1.186 302 A CA 1.761 53.737 52.037 -0.101 0.000 0.616 302 A CB -0.841 18.111 19.000 -0.079 0.000 0.823 302 A HN 0.429 nan 8.150 nan 0.000 0.442 303 A N -0.239 122.379 122.820 -0.336 0.000 1.865 303 A HA -0.113 4.250 4.320 0.071 0.000 0.217 303 A C 2.158 179.619 177.584 -0.204 0.000 1.191 303 A CA 1.880 53.653 52.037 -0.440 0.000 0.623 303 A CB -0.830 17.567 19.000 -1.004 0.000 0.826 303 A HN 0.767 nan 8.150 nan 0.000 0.444 304 L N -0.129 121.032 121.223 -0.103 0.000 1.990 304 L HA -0.194 4.189 4.340 0.071 0.000 0.213 304 L C 2.717 179.562 176.870 -0.042 0.000 1.072 304 L CA 2.562 57.378 54.840 -0.040 0.000 0.755 304 L CB -0.873 41.184 42.059 -0.004 0.000 0.889 304 L HN 0.389 nan 8.230 nan 0.000 0.432 305 A N -0.594 122.200 122.820 -0.042 0.000 1.883 305 A HA -0.184 4.178 4.320 0.071 0.000 0.217 305 A C 2.440 180.002 177.584 -0.037 0.000 1.186 305 A CA 2.295 54.315 52.037 -0.029 0.000 0.624 305 A CB -1.327 17.658 19.000 -0.026 0.000 0.822 305 A HN 0.633 nan 8.150 nan 0.000 0.444 306 A N -0.770 122.012 122.820 -0.063 0.000 1.969 306 A HA 0.184 4.546 4.320 0.071 0.000 0.218 306 A C 2.373 179.930 177.584 -0.046 0.000 1.169 306 A CA 1.803 53.805 52.037 -0.057 0.000 0.635 306 A CB -1.254 17.699 19.000 -0.078 0.000 0.810 306 A HN 0.724 nan 8.150 nan 0.000 0.445 307 G N 0.077 108.845 108.800 -0.052 0.000 2.404 307 G HA2 -0.131 3.871 3.960 0.071 0.000 0.215 307 G HA3 -0.131 3.871 3.960 0.071 0.000 0.215 307 G C 1.387 176.272 174.900 -0.025 0.000 1.174 307 G CA 1.063 46.142 45.100 -0.035 0.000 0.780 307 G HN 0.338 nan 8.290 nan 0.000 0.537 308 I N 1.139 121.696 120.570 -0.021 0.000 2.226 308 I HA -0.103 4.109 4.170 0.071 0.000 0.245 308 I C 2.521 178.640 176.117 0.004 0.000 1.100 308 I CA 1.259 62.555 61.300 -0.007 0.000 1.374 308 I CB -0.799 37.207 38.000 0.010 0.000 1.057 308 I HN 0.238 nan 8.210 nan 0.000 0.413 309 K N 1.164 121.563 120.400 -0.001 0.000 2.026 309 K HA -0.145 4.218 4.320 0.071 0.000 0.208 309 K C 2.136 178.737 176.600 0.001 0.000 1.048 309 K CA 1.623 57.911 56.287 0.002 0.000 0.929 309 K CB 0.016 32.513 32.500 -0.005 0.000 0.713 309 K HN 0.224 nan 8.250 nan 0.000 0.439 310 A N 1.153 123.969 122.820 -0.006 0.000 2.015 310 A HA -0.131 4.232 4.320 0.071 0.000 0.219 310 A C 2.019 179.603 177.584 -0.001 0.000 1.163 310 A CA 1.284 53.318 52.037 -0.004 0.000 0.646 310 A CB -0.422 18.573 19.000 -0.009 0.000 0.806 310 A HN 0.478 nan 8.150 nan 0.000 0.448 311 M N -1.100 118.498 119.600 -0.003 0.000 2.549 311 M HA 0.081 4.603 4.480 0.071 0.000 0.260 311 M C 1.246 177.553 176.300 0.011 0.000 1.076 311 M CA 1.181 56.480 55.300 -0.001 0.000 1.090 311 M CB -0.043 32.549 32.600 -0.013 0.000 1.418 311 M HN 0.641 nan 8.290 nan 0.000 0.486 312 G N 0.853 109.662 108.800 0.015 0.000 2.141 312 G HA2 -0.220 3.782 3.960 0.071 0.000 0.242 312 G HA3 -0.220 3.782 3.960 0.071 0.000 0.242 312 G C -0.105 174.816 174.900 0.034 0.000 0.982 312 G CA 0.012 45.126 45.100 0.022 0.000 0.662 312 G HN 0.441 nan 8.290 nan 0.000 0.527 313 L N 0.286 121.534 121.223 0.041 0.000 2.399 313 L HA 0.719 5.102 4.340 0.071 0.000 0.265 313 L C 1.022 177.927 176.870 0.057 0.000 1.089 313 L CA -1.112 53.768 54.840 0.066 0.000 0.802 313 L CB 0.891 43.007 42.059 0.096 0.000 1.180 313 L HN 0.116 nan 8.230 nan 0.000 0.454 314 R N 1.951 122.491 120.500 0.068 0.000 2.664 314 R HA 0.622 5.004 4.340 0.071 0.000 0.286 314 R C -1.150 175.199 176.300 0.081 0.000 0.967 314 R CA -0.950 55.185 56.100 0.058 0.000 0.933 314 R CB 1.491 31.819 30.300 0.048 0.000 1.146 314 R HN 0.447 nan 8.270 nan 0.000 0.468 315 L N 2.204 123.469 121.223 0.070 0.000 2.350 315 L HA 0.349 4.731 4.340 0.071 0.000 0.275 315 L C 0.155 177.099 176.870 0.124 0.000 1.099 315 L CA -0.684 54.214 54.840 0.097 0.000 0.808 315 L CB 0.352 42.447 42.059 0.060 0.000 1.149 315 L HN 0.459 nan 8.230 nan 0.000 0.442 316 F N 2.149 122.107 119.950 0.013 0.000 2.418 316 F HA 0.581 5.150 4.527 0.070 0.000 0.341 316 F C 0.694 176.502 175.800 0.013 0.000 1.120 316 F CA 0.653 58.658 58.000 0.009 0.000 1.232 316 F CB 0.821 39.826 39.000 0.009 0.000 1.175 316 F HN 0.611 nan 8.300 nan 0.000 0.569 317 G N 4.115 112.343 108.800 -0.953 0.000 2.612 317 G HA2 -0.117 3.886 3.960 0.071 0.000 0.686 317 G HA3 -0.117 3.886 3.960 0.071 0.000 0.686 317 G C -1.389 173.254 174.900 -0.429 0.000 1.274 317 G CA -0.641 43.853 45.100 -1.010 0.000 0.849 317 G HN 0.889 nan 8.290 nan 0.000 0.595 318 D N 0.802 121.003 120.400 -0.332 0.000 2.363 318 D HA 0.238 4.921 4.640 0.071 0.000 0.263 318 D C 1.624 177.833 176.300 -0.151 0.000 1.258 318 D CA 0.456 54.334 54.000 -0.203 0.000 0.907 318 D CB 0.804 41.495 40.800 -0.181 0.000 1.107 318 D HN 0.475 nan 8.370 nan 0.000 0.495 319 D N 1.341 121.670 120.400 -0.119 0.000 2.263 319 D HA -0.210 4.473 4.640 0.071 0.000 0.208 319 D C 1.533 177.786 176.300 -0.077 0.000 0.971 319 D CA 1.161 55.111 54.000 -0.083 0.000 0.867 319 D CB -0.208 40.554 40.800 -0.064 0.000 0.929 319 D HN 0.267 nan 8.370 nan 0.000 0.492 320 S N -0.377 115.269 115.700 -0.089 0.000 2.461 320 S HA -0.076 4.436 4.470 0.071 0.000 0.228 320 S C 1.637 176.178 174.600 -0.099 0.000 1.005 320 S CA 0.345 58.493 58.200 -0.086 0.000 0.942 320 S CB -0.801 62.345 63.200 -0.089 0.000 0.776 320 S HN 0.594 nan 8.310 nan 0.000 0.514 321 C N 0.980 120.210 119.300 -0.117 0.000 2.624 321 C HA 0.577 5.079 4.460 0.071 0.000 0.263 321 C C 0.064 174.998 174.990 -0.093 0.000 1.587 321 C CA -1.587 57.353 59.018 -0.130 0.000 1.718 321 C CB -1.640 25.980 27.740 -0.201 0.000 3.050 321 C HN 0.420 nan 8.230 nan 0.000 0.517 322 K N 1.802 122.162 120.400 -0.067 0.000 2.339 322 K HA 0.324 4.686 4.320 0.071 0.000 0.286 322 K C 0.167 176.751 176.600 -0.027 0.000 1.050 322 K CA -0.372 55.892 56.287 -0.039 0.000 0.956 322 K CB 0.541 33.025 32.500 -0.026 0.000 0.990 322 K HN 0.695 nan 8.250 nan 0.000 0.475 323 M N 7.341 126.933 119.600 -0.013 0.000 2.269 323 M HA 0.043 4.565 4.480 0.071 0.000 0.350 323 M C -1.892 174.408 176.300 0.001 0.000 1.429 323 M CA -1.217 54.071 55.300 -0.020 0.000 1.063 323 M CB 0.993 33.589 32.600 -0.006 0.000 1.841 323 M HN 0.495 nan 8.290 nan 0.000 0.455 324 P HA -0.124 nan 4.420 nan 0.000 0.219 324 P C 0.920 178.263 177.300 0.072 0.000 1.150 324 P CA 0.945 64.068 63.100 0.038 0.000 0.814 324 P CB -0.130 31.599 31.700 0.048 0.000 0.787 325 V N -4.691 115.263 119.914 0.066 0.000 3.633 325 V HA 0.190 4.352 4.120 0.071 0.000 0.283 325 V C 0.392 176.532 176.094 0.077 0.000 1.305 325 V CA 0.073 62.436 62.300 0.105 0.000 1.153 325 V CB -0.576 31.325 31.823 0.129 0.000 0.950 325 V HN -0.229 nan 8.190 nan 0.000 0.432 326 V N -0.382 119.568 119.914 0.061 0.000 2.971 326 V HA 0.613 4.776 4.120 0.071 0.000 0.309 326 V C -0.374 175.761 176.094 0.069 0.000 1.130 326 V CA -0.155 62.184 62.300 0.065 0.000 0.964 326 V CB 2.292 34.153 31.823 0.063 0.000 1.029 326 V HN 0.369 nan 8.190 nan 0.000 0.427 327 T N 2.402 117.003 114.554 0.077 0.000 2.890 327 T HA 0.319 4.711 4.350 0.071 0.000 0.295 327 T C -0.696 174.072 174.700 0.112 0.000 0.993 327 T CA -0.262 61.887 62.100 0.082 0.000 0.979 327 T CB 0.893 69.798 68.868 0.061 0.000 0.967 327 T HN 0.703 nan 8.240 nan 0.000 0.441 328 C N 4.170 123.557 119.300 0.145 0.000 2.246 328 C HA 0.616 5.118 4.460 0.071 0.000 0.329 328 C C 0.552 175.654 174.990 0.185 0.000 1.221 328 C CA -0.928 58.198 59.018 0.180 0.000 1.697 328 C CB -0.763 27.149 27.740 0.286 0.000 2.312 328 C HN 0.657 nan 8.230 nan 0.000 0.509 329 V N 4.042 124.072 119.914 0.194 0.000 2.427 329 V HA 0.259 4.421 4.120 0.071 0.000 0.286 329 V C 0.266 176.450 176.094 0.150 0.000 1.034 329 V CA -0.410 62.023 62.300 0.222 0.000 0.893 329 V CB 1.286 33.308 31.823 0.331 0.000 0.982 329 V HN 0.798 nan 8.190 nan 0.000 0.452 330 E N 3.909 124.165 120.200 0.093 0.000 2.324 330 E HA 0.259 4.652 4.350 0.071 0.000 0.271 330 E C -0.493 176.020 176.600 -0.145 0.000 1.028 330 E CA -0.147 56.232 56.400 -0.035 0.000 0.890 330 E CB 0.928 30.644 29.700 0.027 0.000 1.004 330 E HN 0.525 nan 8.360 nan 0.000 0.431 331 I N 6.492 126.779 120.570 -0.473 0.000 2.505 331 I HA 0.054 4.267 4.170 0.071 0.000 0.287 331 I C -1.868 174.100 176.117 -0.249 0.000 1.104 331 I CA -1.759 59.138 61.300 -0.672 0.000 1.387 331 I CB -0.030 37.380 38.000 -0.983 0.000 1.404 331 I HN 0.252 nan 8.210 nan 0.000 0.528 332 P HA 0.088 nan 4.420 nan 0.000 0.269 332 P C 0.265 177.544 177.300 -0.035 0.000 1.209 332 P CA -0.301 62.789 63.100 -0.017 0.000 0.776 332 P CB 0.443 32.173 31.700 0.050 0.000 0.876 333 G N 0.831 109.616 108.800 -0.025 0.000 2.391 333 G HA2 0.306 4.308 3.960 0.071 0.000 0.234 333 G HA3 0.306 4.308 3.960 0.071 0.000 0.234 333 G C 1.006 175.904 174.900 -0.003 0.000 1.284 333 G CA 0.167 45.252 45.100 -0.024 0.000 0.873 333 G HN 0.931 nan 8.290 nan 0.000 0.549 334 G N 0.611 109.408 108.800 -0.005 0.000 2.148 334 G HA2 -0.263 3.739 3.960 0.071 0.000 0.254 334 G HA3 -0.263 3.739 3.960 0.071 0.000 0.254 334 G C 0.230 175.156 174.900 0.042 0.000 0.981 334 G CA 0.527 45.637 45.100 0.017 0.000 0.670 334 G HN 0.824 nan 8.290 nan 0.000 0.528 335 I N 0.827 121.418 120.570 0.034 0.000 2.436 335 I HA 0.291 4.503 4.170 0.071 0.000 0.289 335 I C -0.549 175.596 176.117 0.046 0.000 1.010 335 I CA -0.932 60.415 61.300 0.079 0.000 1.098 335 I CB 1.773 39.839 38.000 0.111 0.000 1.266 335 I HN 0.054 nan 8.210 nan 0.000 0.434 336 D N 5.203 125.662 120.400 0.098 0.000 2.344 336 D HA 0.119 4.802 4.640 0.071 0.000 0.253 336 D C 1.174 177.521 176.300 0.078 0.000 1.255 336 D CA 0.004 54.046 54.000 0.070 0.000 0.894 336 D CB 1.640 42.508 40.800 0.114 0.000 1.067 336 D HN 0.709 nan 8.370 nan 0.000 0.492 337 G N 3.596 112.394 108.800 -0.003 0.000 2.422 337 G HA2 -0.256 3.746 3.960 0.071 0.000 0.218 337 G HA3 -0.256 3.746 3.960 0.071 0.000 0.218 337 G C 1.328 176.364 174.900 0.226 0.000 1.140 337 G CA 0.302 45.436 45.100 0.056 0.000 0.775 337 G HN 0.478 nan 8.290 nan 0.000 0.545 338 E N 0.608 120.864 120.200 0.094 0.000 2.107 338 E HA -0.055 4.337 4.350 0.071 0.000 0.191 338 E C 2.698 179.380 176.600 0.136 0.000 0.982 338 E CA 1.028 57.498 56.400 0.117 0.000 0.809 338 E CB -0.316 29.439 29.700 0.092 0.000 0.756 338 E HN 0.301 nan 8.360 nan 0.000 0.459 339 S N -1.025 114.760 115.700 0.141 0.000 2.368 339 S HA -0.091 4.421 4.470 0.071 0.000 0.224 339 S C 1.998 176.674 174.600 0.126 0.000 1.029 339 S CA 1.195 59.513 58.200 0.196 0.000 0.988 339 S CB -0.284 63.119 63.200 0.338 0.000 0.838 339 S HN 0.148 nan 8.310 nan 0.000 0.462 340 V N 2.469 122.345 119.914 -0.062 0.000 2.343 340 V HA -0.146 4.016 4.120 0.071 0.000 0.247 340 V C 2.746 178.766 176.094 -0.123 0.000 1.051 340 V CA 2.273 64.424 62.300 -0.248 0.000 1.036 340 V CB -0.806 30.883 31.823 -0.224 0.000 0.654 340 V HN 0.540 nan 8.190 nan 0.000 0.451 341 R N 0.041 120.550 120.500 0.016 0.000 2.066 341 R HA -0.169 4.213 4.340 0.071 0.000 0.232 341 R C 2.016 178.328 176.300 0.019 0.000 1.131 341 R CA 2.023 58.119 56.100 -0.006 0.000 0.955 341 R CB -0.387 29.982 30.300 0.114 0.000 0.851 341 R HN 0.474 nan 8.270 nan 0.000 0.432 342 D N 0.536 120.977 120.400 0.068 0.000 2.123 342 D HA -0.226 4.456 4.640 0.071 0.000 0.196 342 D C 1.844 178.192 176.300 0.079 0.000 0.992 342 D CA 1.503 55.551 54.000 0.080 0.000 0.833 342 D CB -0.205 40.653 40.800 0.098 0.000 0.954 342 D HN 0.321 nan 8.370 nan 0.000 0.455 343 M N 0.051 119.709 119.600 0.096 0.000 2.132 343 M HA -0.101 4.422 4.480 0.071 0.000 0.263 343 M C 2.075 178.456 176.300 0.135 0.000 1.065 343 M CA 0.951 56.330 55.300 0.132 0.000 1.122 343 M CB 0.022 32.752 32.600 0.215 0.000 1.365 343 M HN -0.014 nan 8.290 nan 0.000 0.411 344 L N 0.291 121.534 121.223 0.034 0.000 2.013 344 L HA -0.268 4.114 4.340 0.071 0.000 0.212 344 L C 2.481 179.387 176.870 0.061 0.000 1.073 344 L CA 1.236 56.060 54.840 -0.026 0.000 0.753 344 L CB -0.658 41.269 42.059 -0.220 0.000 0.890 344 L HN 0.395 nan 8.230 nan 0.000 0.432 345 L N -0.139 121.105 121.223 0.034 0.000 2.005 345 L HA -0.142 4.241 4.340 0.071 0.000 0.207 345 L C 2.602 179.518 176.870 0.076 0.000 1.072 345 L CA 2.192 57.061 54.840 0.048 0.000 0.744 345 L CB -0.785 41.300 42.059 0.043 0.000 0.895 345 L HN 0.159 nan 8.230 nan 0.000 0.433 346 A N -1.616 121.252 122.820 0.080 0.000 1.969 346 A HA -0.142 4.221 4.320 0.071 0.000 0.218 346 A C 2.075 179.692 177.584 0.055 0.000 1.169 346 A CA 1.425 53.501 52.037 0.065 0.000 0.635 346 A CB -0.264 18.774 19.000 0.062 0.000 0.810 346 A HN 0.620 nan 8.150 nan 0.000 0.445 347 Q N -1.795 118.057 119.800 0.087 0.000 2.387 347 Q HA 0.169 4.551 4.340 0.071 0.000 0.208 347 Q C 1.365 177.291 176.000 -0.124 0.000 0.935 347 Q CA 0.851 56.635 55.803 -0.032 0.000 0.891 347 Q CB -0.201 28.497 28.738 -0.067 0.000 1.007 347 Q HN 0.747 nan 8.270 nan 0.000 0.548 348 F N 0.261 120.203 119.950 -0.013 0.000 2.749 348 F HA 0.277 4.838 4.527 0.057 0.000 0.300 348 F C 1.405 177.206 175.800 0.002 0.000 1.103 348 F CA 0.414 58.405 58.000 -0.015 0.000 1.342 348 F CB 0.385 39.233 39.000 -0.253 0.000 1.098 348 F HN 0.213 nan 8.300 nan 0.000 0.586 349 G N 1.667 110.558 108.800 0.153 0.000 2.166 349 G HA2 -0.331 3.671 3.960 0.071 0.000 0.260 349 G HA3 -0.331 3.671 3.960 0.071 0.000 0.260 349 G C 0.217 175.153 174.900 0.059 0.000 0.986 349 G CA -0.008 45.158 45.100 0.110 0.000 0.683 349 G HN 0.350 nan 8.290 nan 0.000 0.527 350 I N 0.606 121.161 120.570 -0.024 0.000 2.365 350 I HA 0.340 4.552 4.170 0.071 0.000 0.291 350 I C 0.467 176.529 176.117 -0.092 0.000 1.004 350 I CA -0.294 60.922 61.300 -0.141 0.000 1.311 350 I CB 1.438 39.211 38.000 -0.377 0.000 1.401 350 I HN 0.125 nan 8.210 nan 0.000 0.491 351 E N 7.753 127.918 120.200 -0.059 0.000 2.145 351 E HA 0.511 4.903 4.350 0.071 0.000 0.270 351 E C -1.088 175.487 176.600 -0.042 0.000 0.906 351 E CA -0.616 55.767 56.400 -0.029 0.000 0.761 351 E CB 1.581 31.292 29.700 0.018 0.000 1.116 351 E HN 0.564 nan 8.360 nan 0.000 0.408 352 I N 0.036 120.574 120.570 -0.052 0.000 2.957 352 I HA 0.832 5.044 4.170 0.071 0.000 0.310 352 I C -0.698 175.443 176.117 0.041 0.000 1.063 352 I CA -1.131 60.150 61.300 -0.033 0.000 1.033 352 I CB 2.022 39.950 38.000 -0.120 0.000 1.230 352 I HN 0.437 nan 8.210 nan 0.000 0.447 353 A N 2.875 125.744 122.820 0.082 0.000 2.306 353 A HA 0.705 5.068 4.320 0.071 0.000 0.314 353 A C -0.019 177.640 177.584 0.125 0.000 1.164 353 A CA -0.427 51.675 52.037 0.110 0.000 0.822 353 A CB 1.023 20.087 19.000 0.106 0.000 1.130 353 A HN 0.792 nan 8.150 nan 0.000 0.496 354 S N -0.064 115.664 115.700 0.047 0.000 2.671 354 S HA 0.615 5.127 4.470 0.071 0.000 0.272 354 S C 0.436 174.876 174.600 -0.267 0.000 1.174 354 S CA -0.372 57.740 58.200 -0.146 0.000 1.004 354 S CB 0.834 63.806 63.200 -0.380 0.000 1.077 354 S HN 0.755 nan 8.310 nan 0.000 0.553 355 S N 0.272 115.699 115.700 -0.455 0.000 2.503 355 S HA 0.715 5.228 4.470 0.071 0.000 0.301 355 S C -1.373 172.842 174.600 -0.641 0.000 1.087 355 S CA -0.448 57.536 58.200 -0.361 0.000 1.042 355 S CB 0.488 63.550 63.200 -0.230 0.000 1.043 355 S HN 0.424 nan 8.310 nan 0.000 0.489 356 F N 1.058 121.019 119.950 0.018 0.000 2.546 356 F HA 0.771 5.339 4.527 0.069 0.000 0.320 356 F C 0.990 176.796 175.800 0.010 0.000 1.076 356 F CA 0.213 58.215 58.000 0.003 0.000 0.928 356 F CB 1.586 40.590 39.000 0.007 0.000 1.189 356 F HN 0.888 nan 8.300 nan 0.000 0.465 357 G N 2.352 111.245 108.800 0.155 0.000 2.527 357 G HA2 -0.193 3.810 3.960 0.071 0.000 0.227 357 G HA3 -0.193 3.810 3.960 0.071 0.000 0.227 357 G C -2.215 172.651 174.900 -0.058 0.000 1.291 357 G CA -0.492 44.627 45.100 0.031 0.000 0.904 357 G HN 0.465 nan 8.290 nan 0.000 0.577 358 P HA 0.044 nan 4.420 nan 0.000 0.218 358 P C 1.806 179.013 177.300 -0.156 0.000 1.148 358 P CA 1.326 64.277 63.100 -0.248 0.000 0.822 358 P CB -0.067 31.299 31.700 -0.556 0.000 0.784 359 L N -1.908 119.264 121.223 -0.084 0.000 2.592 359 L HA 0.233 4.615 4.340 0.071 0.000 0.227 359 L C 0.945 177.689 176.870 -0.210 0.000 1.127 359 L CA -0.602 54.140 54.840 -0.163 0.000 0.884 359 L CB -0.692 41.265 42.059 -0.169 0.000 1.065 359 L HN -0.138 nan 8.230 nan 0.000 0.457 360 A N 0.525 123.244 122.820 -0.168 0.000 2.548 360 A HA 0.357 4.719 4.320 0.071 0.000 0.247 360 A C 1.500 178.947 177.584 -0.227 0.000 1.067 360 A CA 0.826 52.733 52.037 -0.218 0.000 0.757 360 A CB -0.257 18.679 19.000 -0.107 0.000 0.996 360 A HN 0.617 nan 8.150 nan 0.000 0.504 361 G N 2.239 110.862 108.800 -0.296 0.000 2.184 361 G HA2 -0.307 3.695 3.960 0.071 0.000 0.264 361 G HA3 -0.307 3.695 3.960 0.071 0.000 0.264 361 G C 0.906 175.606 174.900 -0.333 0.000 0.975 361 G CA 1.041 45.968 45.100 -0.288 0.000 0.642 361 G HN 0.798 nan 8.290 nan 0.000 0.536 362 K N -0.357 119.838 120.400 -0.343 0.000 2.276 362 K HA 0.435 4.797 4.320 0.071 0.000 0.198 362 K C 1.130 177.475 176.600 -0.426 0.000 1.052 362 K CA 1.216 57.299 56.287 -0.341 0.000 0.984 362 K CB 0.334 32.648 32.500 -0.310 0.000 0.836 362 K HN 0.742 nan 8.250 nan 0.000 0.490 363 I N -3.172 117.114 120.570 -0.474 0.000 2.802 363 I HA 0.439 4.651 4.170 0.071 0.000 0.298 363 I C -1.128 174.737 176.117 -0.420 0.000 1.176 363 I CA -1.159 59.892 61.300 -0.415 0.000 1.025 363 I CB 1.576 39.400 38.000 -0.294 0.000 1.243 363 I HN -0.158 nan 8.210 nan 0.000 0.424 364 W N 2.544 123.786 121.300 -0.097 0.000 2.448 364 W HA 0.577 5.283 4.660 0.078 0.000 0.339 364 W C -0.285 176.202 176.519 -0.054 0.000 1.124 364 W CA -0.643 56.649 57.345 -0.088 0.000 1.262 364 W CB 1.516 30.927 29.460 -0.082 0.000 1.251 364 W HN 0.429 nan 8.180 nan 0.000 0.597 365 R N 2.169 122.792 120.500 0.204 0.000 2.393 365 R HA 0.525 4.908 4.340 0.071 0.000 0.315 365 R C -0.543 175.821 176.300 0.107 0.000 0.952 365 R CA -0.757 55.423 56.100 0.133 0.000 0.842 365 R CB 1.572 31.930 30.300 0.097 0.000 1.163 365 R HN 0.331 nan 8.270 nan 0.000 0.450 366 I N 2.112 122.733 120.570 0.085 0.000 2.330 366 I HA 0.305 4.518 4.170 0.071 0.000 0.289 366 I C 0.768 176.913 176.117 0.047 0.000 1.001 366 I CA -0.632 60.694 61.300 0.042 0.000 1.193 366 I CB 1.894 39.901 38.000 0.011 0.000 1.345 366 I HN 0.652 nan 8.210 nan 0.000 0.461 367 G N 3.262 112.088 108.800 0.043 0.000 2.395 367 G HA2 0.500 4.502 3.960 0.071 0.000 0.283 367 G HA3 0.500 4.502 3.960 0.071 0.000 0.283 367 G C -0.036 174.891 174.900 0.044 0.000 1.178 367 G CA -0.235 44.897 45.100 0.052 0.000 0.837 367 G HN 0.629 nan 8.290 nan 0.000 0.518 368 T N -0.092 114.501 114.554 0.064 0.000 3.317 368 T HA 0.571 4.964 4.350 0.071 0.000 0.361 368 T C -0.056 174.707 174.700 0.105 0.000 1.499 368 T CA -0.496 61.632 62.100 0.047 0.000 1.529 368 T CB -0.015 68.884 68.868 0.053 0.000 0.997 368 T HN 0.347 nan 8.240 nan 0.000 0.624 369 M N 2.096 121.763 119.600 0.111 0.000 2.393 369 M HA 0.632 5.155 4.480 0.071 0.000 0.316 369 M C 1.115 177.544 176.300 0.214 0.000 1.087 369 M CA -0.136 55.298 55.300 0.224 0.000 0.937 369 M CB 1.942 34.629 32.600 0.145 0.000 1.668 369 M HN 0.796 nan 8.290 nan 0.000 0.438 370 G N 1.400 110.467 108.800 0.446 0.000 2.596 370 G HA2 -0.375 3.628 3.960 0.071 0.000 0.295 370 G HA3 -0.375 3.628 3.960 0.071 0.000 0.295 370 G C 0.191 175.170 174.900 0.132 0.000 1.240 370 G CA 0.995 46.266 45.100 0.284 0.000 0.985 370 G HN 0.820 nan 8.290 nan 0.000 0.555 371 Y N 1.602 121.926 120.300 0.039 0.000 2.352 371 Y HA 0.083 4.645 4.550 0.020 0.000 0.292 371 Y C 3.261 179.141 175.900 -0.034 0.000 1.136 371 Y CA 2.317 60.416 58.100 -0.002 0.000 1.227 371 Y CB -0.331 38.136 38.460 0.012 0.000 0.991 371 Y HN 0.329 nan 8.280 nan 0.000 0.545 372 S N -1.337 114.358 115.700 -0.007 0.000 2.469 372 S HA -0.161 4.352 4.470 0.071 0.000 0.238 372 S C 1.057 175.549 174.600 -0.180 0.000 0.998 372 S CA 0.880 59.034 58.200 -0.077 0.000 0.957 372 S CB -0.812 62.401 63.200 0.021 0.000 0.764 372 S HN 0.499 nan 8.310 nan 0.000 0.514 373 C N 4.970 124.137 119.300 -0.222 0.000 2.400 373 C HA 0.499 5.001 4.460 0.071 0.000 0.457 373 C C 0.415 175.058 174.990 -0.578 0.000 1.020 373 C CA -0.776 58.049 59.018 -0.321 0.000 1.258 373 C CB -2.347 25.152 27.740 -0.401 0.000 1.532 373 C HN 0.500 nan 8.230 nan 0.000 0.537 374 R N 3.250 123.359 120.500 -0.652 0.000 2.707 374 R HA 0.384 4.766 4.340 0.071 0.000 0.272 374 R C 0.766 176.678 176.300 -0.647 0.000 1.011 374 R CA -0.748 54.862 56.100 -0.817 0.000 0.893 374 R CB 0.770 30.734 30.300 -0.559 0.000 1.233 374 R HN 0.391 nan 8.270 nan 0.000 0.464 375 K N 1.104 121.173 120.400 -0.553 0.000 2.103 375 K HA -0.190 4.173 4.320 0.071 0.000 0.207 375 K C 0.575 177.034 176.600 -0.234 0.000 1.048 375 K CA 2.091 58.142 56.287 -0.392 0.000 0.930 375 K CB -0.043 32.014 32.500 -0.738 0.000 0.716 375 K HN 0.645 nan 8.250 nan 0.000 0.444 376 E N 1.137 121.212 120.200 -0.209 0.000 2.077 376 E HA -0.118 4.274 4.350 0.071 0.000 0.193 376 E C 1.768 178.356 176.600 -0.020 0.000 0.989 376 E CA 1.629 57.961 56.400 -0.112 0.000 0.800 376 E CB -0.163 29.467 29.700 -0.116 0.000 0.746 376 E HN 0.465 nan 8.360 nan 0.000 0.452 377 N N -0.261 118.408 118.700 -0.052 0.000 2.216 377 N HA -0.092 4.691 4.740 0.071 0.000 0.183 377 N C 1.719 177.246 175.510 0.029 0.000 1.017 377 N CA 0.774 53.835 53.050 0.018 0.000 0.861 377 N CB 0.178 38.632 38.487 -0.056 0.000 0.986 377 N HN -0.024 nan 8.380 nan 0.000 0.428 378 V N 1.735 121.651 119.914 0.004 0.000 2.295 378 V HA -0.194 3.968 4.120 0.071 0.000 0.246 378 V C 2.223 178.375 176.094 0.097 0.000 1.049 378 V CA 1.230 63.568 62.300 0.064 0.000 1.024 378 V CB -0.342 31.582 31.823 0.168 0.000 0.648 378 V HN 0.270 nan 8.190 nan 0.000 0.447 379 L N -1.162 120.136 121.223 0.126 0.000 2.046 379 L HA -0.144 4.239 4.340 0.071 0.000 0.208 379 L C 2.198 179.165 176.870 0.162 0.000 1.077 379 L CA 1.960 56.878 54.840 0.130 0.000 0.747 379 L CB -1.472 40.647 42.059 0.102 0.000 0.896 379 L HN 0.354 nan 8.230 nan 0.000 0.432 380 F N -0.591 119.344 119.950 -0.024 0.000 2.186 380 F HA -0.110 4.448 4.527 0.052 0.000 0.299 380 F C 2.517 178.267 175.800 -0.083 0.000 1.090 380 F CA 0.947 58.929 58.000 -0.029 0.000 1.307 380 F CB -0.565 38.432 39.000 -0.005 0.000 1.019 380 F HN -0.111 nan 8.300 nan 0.000 0.489 381 V N 0.310 120.181 119.914 -0.072 0.000 2.427 381 V HA -0.239 3.923 4.120 0.071 0.000 0.248 381 V C 2.267 178.220 176.094 -0.234 0.000 1.051 381 V CA 1.840 63.995 62.300 -0.242 0.000 1.048 381 V CB -0.314 31.411 31.823 -0.163 0.000 0.666 381 V HN 0.348 nan 8.190 nan 0.000 0.456 382 L N -0.096 121.057 121.223 -0.115 0.000 2.072 382 L HA -0.021 4.361 4.340 0.071 0.000 0.205 382 L C 2.755 179.549 176.870 -0.126 0.000 1.079 382 L CA 1.457 56.231 54.840 -0.110 0.000 0.752 382 L CB -0.852 41.182 42.059 -0.040 0.000 0.906 382 L HN 0.376 nan 8.230 nan 0.000 0.436 383 A N 0.461 123.241 122.820 -0.066 0.000 1.877 383 A HA -0.118 4.244 4.320 0.071 0.000 0.216 383 A C 2.417 179.860 177.584 -0.236 0.000 1.186 383 A CA 1.781 53.796 52.037 -0.037 0.000 0.620 383 A CB -1.345 17.737 19.000 0.136 0.000 0.822 383 A HN 0.419 nan 8.150 nan 0.000 0.443 384 G N -0.312 108.176 108.800 -0.521 0.000 2.421 384 G HA2 -0.150 3.852 3.960 0.071 0.000 0.216 384 G HA3 -0.150 3.852 3.960 0.071 0.000 0.216 384 G C 1.524 175.931 174.900 -0.821 0.000 1.171 384 G CA 1.227 45.602 45.100 -1.209 0.000 0.775 384 G HN 0.512 nan 8.290 nan 0.000 0.543 385 L N 0.557 121.449 121.223 -0.552 0.000 2.093 385 L HA 0.094 4.477 4.340 0.071 0.000 0.208 385 L C 2.614 179.290 176.870 -0.323 0.000 1.085 385 L CA 2.364 56.926 54.840 -0.463 0.000 0.755 385 L CB -0.425 41.366 42.059 -0.447 0.000 0.904 385 L HN 0.456 nan 8.230 nan 0.000 0.435 386 E N -0.232 119.827 120.200 -0.236 0.000 2.038 386 E HA -0.282 4.111 4.350 0.071 0.000 0.195 386 E C 2.067 178.610 176.600 -0.096 0.000 1.000 386 E CA 1.402 57.724 56.400 -0.131 0.000 0.803 386 E CB -0.243 29.411 29.700 -0.077 0.000 0.750 386 E HN 0.590 nan 8.360 nan 0.000 0.448 387 A N 0.598 123.354 122.820 -0.107 0.000 1.933 387 A HA -0.122 4.240 4.320 0.071 0.000 0.218 387 A C 2.410 180.014 177.584 0.034 0.000 1.175 387 A CA 1.486 53.530 52.037 0.012 0.000 0.628 387 A CB -0.586 18.510 19.000 0.160 0.000 0.814 387 A HN 0.252 nan 8.150 nan 0.000 0.444 388 V N -0.123 119.752 119.914 -0.064 0.000 2.427 388 V HA -0.206 3.956 4.120 0.071 0.000 0.248 388 V C 2.505 178.643 176.094 0.074 0.000 1.051 388 V CA 1.724 64.038 62.300 0.024 0.000 1.048 388 V CB -0.634 31.127 31.823 -0.103 0.000 0.666 388 V HN 0.552 nan 8.190 nan 0.000 0.456 389 L N -0.898 120.299 121.223 -0.044 0.000 2.072 389 L HA -0.120 4.262 4.340 0.071 0.000 0.205 389 L C 2.396 179.316 176.870 0.083 0.000 1.079 389 L CA 1.298 56.137 54.840 -0.001 0.000 0.752 389 L CB -0.454 41.571 42.059 -0.058 0.000 0.906 389 L HN 0.279 nan 8.230 nan 0.000 0.436 390 L N -0.454 120.802 121.223 0.054 0.000 2.043 390 L HA -0.289 4.093 4.340 0.071 0.000 0.212 390 L C 2.762 179.685 176.870 0.089 0.000 1.075 390 L CA 1.457 56.336 54.840 0.065 0.000 0.752 390 L CB -0.548 41.540 42.059 0.047 0.000 0.891 390 L HN 0.218 nan 8.230 nan 0.000 0.432 391 R N -0.964 119.608 120.500 0.120 0.000 2.127 391 R HA -0.146 4.237 4.340 0.071 0.000 0.238 391 R C 2.051 178.373 176.300 0.036 0.000 1.134 391 R CA 1.194 57.349 56.100 0.092 0.000 0.975 391 R CB -0.130 30.237 30.300 0.112 0.000 0.865 391 R HN 0.502 nan 8.270 nan 0.000 0.447 392 H N -0.502 118.590 119.070 0.036 0.000 2.539 392 H HA 0.055 4.653 4.556 0.070 0.000 0.267 392 H C 0.017 175.370 175.328 0.041 0.000 0.982 392 H CA -0.002 56.072 56.048 0.044 0.000 1.146 392 H CB 0.097 29.895 29.762 0.061 0.000 1.382 392 H HN 0.269 nan 8.280 nan 0.000 0.577 393 N N 0.659 119.432 118.700 0.122 0.000 2.681 393 N HA -0.222 4.560 4.740 0.071 0.000 0.259 393 N C -0.428 175.133 175.510 0.084 0.000 1.066 393 N CA 0.690 53.788 53.050 0.081 0.000 0.717 393 N CB -0.851 37.668 38.487 0.053 0.000 0.885 393 N HN 0.642 nan 8.380 nan 0.000 0.547 394 A N -1.509 121.365 122.820 0.089 0.000 3.134 394 A HA -0.085 4.278 4.320 0.071 0.000 0.275 394 A C 0.908 178.523 177.584 0.052 0.000 1.378 394 A CA 0.814 52.895 52.037 0.074 0.000 0.741 394 A CB -1.593 17.452 19.000 0.075 0.000 1.042 394 A HN 1.067 nan 8.150 nan 0.000 0.471 395 G N 0.625 109.454 108.800 0.048 0.000 3.316 395 G HA2 0.515 4.517 3.960 0.071 0.000 0.255 395 G HA3 0.515 4.517 3.960 0.071 0.000 0.255 395 G C 0.382 175.302 174.900 0.032 0.000 0.880 395 G CA 0.542 45.663 45.100 0.036 0.000 1.956 395 G HN 1.790 nan 8.290 nan 0.000 0.634 396 I N -3.171 117.416 120.570 0.029 0.000 3.067 396 I HA 0.740 4.952 4.170 0.071 0.000 0.312 396 I C -1.238 174.890 176.117 0.018 0.000 1.073 396 I CA -1.372 59.941 61.300 0.022 0.000 1.016 396 I CB 2.799 40.809 38.000 0.018 0.000 1.227 396 I HN 0.020 nan 8.210 nan 0.000 0.456 397 E N 2.986 123.194 120.200 0.014 0.000 2.155 397 E HA 0.564 4.957 4.350 0.071 0.000 0.264 397 E C -0.035 176.572 176.600 0.011 0.000 0.886 397 E CA -0.042 56.366 56.400 0.013 0.000 0.752 397 E CB 1.534 31.241 29.700 0.012 0.000 1.133 397 E HN 1.079 nan 8.360 nan 0.000 0.414 398 A N 2.734 125.562 122.820 0.014 0.000 6.082 398 A HA -0.242 4.121 4.320 0.071 0.000 0.269 398 A C 0.942 178.534 177.584 0.014 0.000 2.078 398 A CA 0.531 52.577 52.037 0.015 0.000 0.711 398 A CB -1.638 17.371 19.000 0.015 0.000 1.114 398 A HN 0.908 nan 8.150 nan 0.000 0.371 399 G N -0.789 108.021 108.800 0.017 0.000 3.375 399 G HA2 0.322 4.324 3.960 0.071 0.000 0.247 399 G HA3 0.322 4.324 3.960 0.071 0.000 0.247 399 G C 0.842 175.750 174.900 0.014 0.000 1.343 399 G CA 0.880 45.991 45.100 0.018 0.000 1.368 399 G HN 0.663 nan 8.290 nan 0.000 0.549 400 K N 0.667 121.073 120.400 0.009 0.000 2.076 400 K HA 0.058 4.420 4.320 0.071 0.000 0.204 400 K C 2.804 179.405 176.600 0.002 0.000 1.051 400 K CA 0.919 57.209 56.287 0.006 0.000 0.949 400 K CB -0.302 32.201 32.500 0.004 0.000 0.726 400 K HN 0.271 nan 8.250 nan 0.000 0.443 401 A N 2.338 125.157 122.820 -0.001 0.000 1.859 401 A HA -0.181 4.182 4.320 0.071 0.000 0.217 401 A C 2.345 179.930 177.584 0.001 0.000 1.198 401 A CA 1.562 53.594 52.037 -0.007 0.000 0.629 401 A CB -0.944 18.045 19.000 -0.018 0.000 0.830 401 A HN 0.171 nan 8.150 nan 0.000 0.446 402 L N -0.932 120.300 121.223 0.014 0.000 2.046 402 L HA -0.234 4.148 4.340 0.071 0.000 0.208 402 L C 2.913 179.803 176.870 0.033 0.000 1.077 402 L CA 1.316 56.176 54.840 0.033 0.000 0.747 402 L CB -0.726 41.359 42.059 0.043 0.000 0.896 402 L HN 0.408 nan 8.230 nan 0.000 0.432 403 Q N -0.034 119.780 119.800 0.023 0.000 2.135 403 Q HA -0.168 4.215 4.340 0.071 0.000 0.204 403 Q C 2.374 178.380 176.000 0.010 0.000 0.981 403 Q CA 1.823 57.639 55.803 0.021 0.000 0.856 403 Q CB -0.485 28.262 28.738 0.016 0.000 0.902 403 Q HN 0.548 nan 8.270 nan 0.000 0.425 404 A N 0.681 123.499 122.820 -0.003 0.000 1.929 404 A HA 0.070 4.432 4.320 0.071 0.000 0.216 404 A C 2.293 179.844 177.584 -0.054 0.000 1.176 404 A CA 1.518 53.541 52.037 -0.024 0.000 0.628 404 A CB -0.506 18.478 19.000 -0.025 0.000 0.816 404 A HN 0.337 nan 8.150 nan 0.000 0.444 405 A N -0.190 122.602 122.820 -0.048 0.000 1.930 405 A HA 0.034 4.397 4.320 0.071 0.000 0.217 405 A C 2.130 179.675 177.584 -0.066 0.000 1.175 405 A CA 1.323 53.294 52.037 -0.110 0.000 0.627 405 A CB -0.542 18.443 19.000 -0.025 0.000 0.815 405 A HN 0.449 nan 8.150 nan 0.000 0.443 406 L N -0.390 120.873 121.223 0.066 0.000 2.046 406 L HA -0.202 4.181 4.340 0.071 0.000 0.208 406 L C 2.143 179.061 176.870 0.080 0.000 1.077 406 L CA 1.401 56.321 54.840 0.134 0.000 0.747 406 L CB -0.723 41.400 42.059 0.107 0.000 0.896 406 L HN 0.288 nan 8.230 nan 0.000 0.432 407 D N -0.215 120.200 120.400 0.024 0.000 2.133 407 D HA -0.228 4.454 4.640 0.071 0.000 0.192 407 D C 2.212 178.504 176.300 -0.013 0.000 1.001 407 D CA 1.824 55.829 54.000 0.008 0.000 0.844 407 D CB -0.532 40.264 40.800 -0.008 0.000 0.944 407 D HN 0.288 nan 8.370 nan 0.000 0.447 408 V N -0.349 119.509 119.914 -0.095 0.000 2.515 408 V HA -0.252 3.910 4.120 0.071 0.000 0.250 408 V C 1.898 177.946 176.094 -0.077 0.000 1.058 408 V CA 1.390 63.605 62.300 -0.142 0.000 1.064 408 V CB -0.634 31.043 31.823 -0.245 0.000 0.675 408 V HN 0.077 nan 8.190 nan 0.000 0.461 409 Y N 1.003 121.324 120.300 0.034 0.000 2.263 409 Y HA 0.023 4.619 4.550 0.076 0.000 0.292 409 Y C 2.672 178.621 175.900 0.081 0.000 1.130 409 Y CA 1.641 59.788 58.100 0.078 0.000 1.179 409 Y CB -0.519 37.966 38.460 0.042 0.000 0.998 409 Y HN 0.398 nan 8.280 nan 0.000 0.532 410 E N 0.226 120.541 120.200 0.192 0.000 2.077 410 E HA -0.139 4.253 4.350 0.071 0.000 0.193 410 E C 0.574 177.223 176.600 0.082 0.000 0.989 410 E CA 0.423 56.892 56.400 0.115 0.000 0.800 410 E CB -0.017 29.729 29.700 0.077 0.000 0.746 410 E HN 0.374 nan 8.360 nan 0.000 0.452 411 N N 0.000 118.740 118.700 0.067 0.000 1.763 411 N HA 0.000 4.782 4.740 0.071 0.000 0.220 411 N CA 0.000 53.074 53.050 0.040 0.000 0.885 411 N CB 0.000 38.502 38.487 0.025 0.000 1.341 411 N HN 0.000 nan 8.380 nan 0.000 0.667